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Estrone

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Also known as Estradiol metabolite e1Estrogenic substanceEstronaFollicular hormoneFollicular-hormoneFolliculinFolliculinumKetohydroxyestrinNatural estrogenic substance-estroneNSC-9699TheelinThelykininTokokinWAY 164397SID11111162SID11112119SID26748037SID26751561SID50104169

Summary

Estrone (CHEMBL1405) is an approved small-molecule bone density conservation agent (ATC G03CC04) targeting ESR1 and ESR2; indicated across 2 conditions including premenstrual tension and obesity disorder.

At a glance

  • Status: Approved (max clinical phase 4)
  • Modality: Small molecule
  • ATC class: G03CC04 (+1 more)
  • Targets: 2 (ESR1, ESR2)
  • Indications: 2 conditions
  • Clinical trials: 1
  • Chemistry: 270.4 Da · C18H22O2

Identifiers

Drug identity and classification

FieldValue
ChEMBL IDCHEMBL1405
NameEstrone
TypeSmall molecule
Max phase4
FDA approvedyes
PubChem CID5870
ChEBICHEBI:17263
ATCG03CC04, G03CA07
Molecular formulaC18H22O2
Molecular weight270.4
InChIKeyDNXHEGUUPJUMQT-CBZIJGRNSA-N

SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O

IUPAC name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

ChEBI definition: A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17.

Pharmacological roles (ChEBI): estrogen, bone density conservation agent, antineoplastic agent.

Other ChEBI roles (chemical / environmental): human metabolite, mouse metabolite.

Also known as: Estradiol metabolite e1, Estrogenic substance, Estrona, Estrone, Follicular hormone, Follicular-hormone, Folliculin, Folliculinum, Ketohydroxyestrin, Natural estrogenic substance-estrone, NSC-9699, Theelin

Patent coverage: 12,210 distinct patent families (36,722 SureChEMBL compound mentions), from 2 matched compound structure(s). One matched structure accounts for 36,635 (100%) of the total. Mentions count patents naming the compound (not distinct inventions), so promiscuous / reference molecules inflate the mention figure — families are the dedup metric.

Targets

Targets

Primary targets (GtoPdb curated mechanism): the Cancer dependency column is the DepMap CRISPR fitness signal (% of screened cell lines dependent on the target).

GeneTargetActionpAffinityCancer dependencyUniProt
ESR1Estrogen receptor-αAgonist8.51.7%P03372
ESR2Estrogen receptor-βAgonist7.930.2%Q92731

Broader ChEMBL bioactivity targets: 31 (assay-derived). Sample: Microtubule-associated protein tau, Prelamin-A/C, RecQ-like DNA helicase BLM, Inositol monophosphatase 1, Endonuclease 4, Peripheral myelin protein 22, Solute carrier organic anion transporter family member 1A1, 5-hydroxytryptamine receptor 2B, Androgen receptor, Aldo-keto reductase family 1 member B1.

Bioactivity

ChEMBL activities: 58 potent at pChembl ≥ 5 of 70 total. Top 30 by potency (10 = 0.1 nM, 6 = 1 µM):

TargetpChemblTypeValueUnitActivity ID
ESR29.3EC500.5nMCHEMBL_ACT_22894629
ESR19.15EC500.7nMCHEMBL_ACT_194577
ESR29.03EC500.94nMCHEMBL_ACT_22894582
HSD17B108.89Potency1.3nMCHEMBL_ACT_4829419
ESR18.85EC501.4nMCHEMBL_ACT_25522266
ESR28.68EC502.1nMCHEMBL_ACT_194576
ESR18.66Ki2.19nMCHEMBL_ACT_7658687
ESR18.62EC502.4nMCHEMBL_ACT_22894596
HSD17B18.52Ki3nMCHEMBL_ACT_2616741
SHBG8.18Kd6.61nMCHEMBL_ACT_2155709
ESR18.15EC507nMCHEMBL_ACT_2937372
ESR18.12IC507.65nMCHEMBL_ACT_7658686
ESR28.1EC508nMCHEMBL_ACT_2937381
LMNA7.95Potency11.2nMCHEMBL_ACT_3637938
HIF1A7.8Potency15.8nMCHEMBL_ACT_4129688
HIF1A7.8Potency15.8nMCHEMBL_ACT_4518724
ESR27.58EC5026nMCHEMBL_ACT_1701132
ESR17.54IC5029nMCHEMBL_ACT_1701150
ESR27.51IC5031nMCHEMBL_ACT_1701141
ESR17.02IC5096nMCHEMBL_ACT_3214246
HSD17B16.96IC50109nMCHEMBL_ACT_3214221
ESR26.92EC50120nMCHEMBL_ACT_1123284
ESR16.92EC50120nMCHEMBL_ACT_1123285
ESR26.78EC50166nMCHEMBL_ACT_1701168
BLM6.7Potency199.5nMCHEMBL_ACT_4753916
BLM6.7Potency199.5nMCHEMBL_ACT_4945842
ESR16.68IC50210nMCHEMBL_ACT_1123282
HSD17B16.66IC50218nMCHEMBL_ACT_2090037
HSD17B16.48IC50330nMCHEMBL_ACT_1679820
ESR16.46AC50350.7nMCHEMBL_ACT_25138572

Target pathways

Aggregated over 2 target gene(s): ESR1, ESR2.

Top Reactome pathways

17 total, by targets touching each:

PathwayTargetsGenes
PIP3 activates AKT signaling2ESR1, ESR2
Constitutive Signaling by Aberrant PI3K in Cancer2ESR1, ESR2
Nuclear Receptor transcription pathway2ESR1, ESR2
PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling2ESR1, ESR2
ESR-mediated signaling2ESR1, ESR2
Extra-nuclear estrogen signaling2ESR1, ESR2
Nuclear signaling by ERBB41ESR1
SUMOylation of intracellular receptors1ESR1
Ovarian tumor domain proteases1ESR1
TFAP2 (AP-2) family regulates transcription of growth factors and their receptors1ESR1
RUNX1 regulates estrogen receptor mediated transcription1ESR1
RUNX1 regulates transcription of genes involved in WNT signaling1ESR1
Regulation of RUNX2 expression and activity1ESR1
Estrogen-dependent gene expression1ESR1
Mitochondrial unfolded protein response (UPRmt)1ESR1
Developmental Lineage of Mammary Gland Luminal Epithelial Cells1ESR1
Developmental Lineage of Mammary Gland Alveolar Cells1ESR1

Dominant GO biological processes

GO termTargets
negative regulation of transcription by RNA polymerase II2
regulation of DNA-templated transcription2
regulation of transcription by RNA polymerase II2
signal transduction2
estrogen receptor signaling pathway2
positive regulation of DNA-templated transcription2
positive regulation of transcription by RNA polymerase II2
obsolete positive regulation of DNA-binding transcription factor activity2
cellular response to estradiol stimulus2
cellular response to oxygen-containing compound2
antral ovarian follicle growth1
epithelial cell development1
chromatin remodeling1
phospholipase C-activating G protein-coupled receptor signaling pathway1
positive regulation of cytosolic calcium ion concentration1

Indications & clinical

Indications

2 indications (0 at ChEMBL trial phase 4). Phase below is the highest clinical-trial phase recorded for this drug against each disease — not the molecule’s overall approval status (that is in the Summary).

IndicationTrial phaseMONDOEFO
premenstrual tension3MONDO:0004169MONDO:0004169
obesity disorder2MONDO:0011122EFO:0001073

Clinical trials

Total trials: 1.

Phase distribution

PhaseTrials
PHASE31

Top trials by phase / activity

NCTPhaseStatusTitle
NCT02402049PHASE3UNKNOWNHomeopathic Treatment of Premenstrual Syndrome

Clinical evidence (CIViC)

No CIViC predictive evidence (expected for non-precision-medicine drugs).

Pharmacology

Pharmacogenomics

No CPIC/DPWG dosing guideline, but PharmGKB curates 0 clinical and 1 variant annotation(s) for this drug (gene-keyed; see PharmGKB).

Molecules sharing ≥1 of this drug’s curated primary targets, merged from two biobtree sources and ranked by shared-target count, then clinical phase: ChEMBL clinical-stage candidates (development phase ≥2) and PubChem drug-class bioactivity (approved / known drugs acting on the target). Deduplicated by drug name; the drug’s own salt forms are excluded. Note: for a drug with few primary targets a shared-target match can reflect off-target / promiscuous binding rather than the same therapeutic mechanism — the phase ordering surfaces bona-fide therapeutics first.

178 molecules share ≥1 primary target. Top 60 by shared-target count:

MoleculeSourceStatusShared targets
FULVESTRANTChEMBL + PubChemPhase 4 (approved)ESR1, ESR2
BAZEDOXIFENEChEMBLPhase 4 (approved)ESR1, ESR2
BITHIONOLChEMBLPhase 4 (approved)ESR1, ESR2
CISPLATINChEMBLPhase 4 (approved)ESR1, ESR2
DIETHYLSTILBESTROLChEMBLPhase 4 (approved)ESR1, ESR2
ELACESTRANTChEMBLPhase 4 (approved)ESR1, ESR2
ESTETROLChEMBLPhase 4 (approved)ESR1, ESR2
ESTRADIOLChEMBLPhase 4 (approved)ESR1, ESR2
ESTRIOLChEMBLPhase 4 (approved)ESR1, ESR2
ETHINYL ESTRADIOLChEMBLPhase 4 (approved)ESR1, ESR2
HEXACHLOROPHENEChEMBLPhase 4 (approved)ESR1, ESR2
LASOFOXIFENEChEMBLPhase 4 (approved)ESR1, ESR2
MEDROXYPROGESTERONEChEMBLPhase 4 (approved)ESR1, ESR2
MIFEPRISTONEChEMBLPhase 4 (approved)ESR1, ESR2
PHENOLPHTHALEINChEMBLPhase 4 (approved)ESR1, ESR2
RALOXIFENEChEMBLPhase 4 (approved)ESR1, ESR2
SPIRONOLACTONEChEMBLPhase 4 (approved)ESR1, ESR2
TAMOXIFENChEMBLPhase 4 (approved)ESR1, ESR2
ACOLBIFENEChEMBLPhase 3ESR1, ESR2
AFIMOXIFENEChEMBLPhase 3ESR1, ESR2
AMCENESTRANTChEMBLPhase 3ESR1, ESR2
ARZOXIFENEChEMBLPhase 3ESR1, ESR2
BENSERAZIDEChEMBLPhase 3ESR1, ESR2
ALFATRADIOLChEMBLPhase 2ESR1, ESR2
AUS-131ChEMBLPhase 2ESR1, ESR2
BRILANESTRANTChEMBLPhase 2ESR1, ESR2
DAIDZEINChEMBLPhase 2ESR1, ESR2
ERTEBERELChEMBLPhase 2ESR1, ESR2
GENISTEINChEMBLPhase 2ESR1, ESR2
GTX-758ChEMBLPhase 2ESR1, ESR2
IDOXIFENEChEMBLPhase 2ESR1, ESR2
LEVORMELOXIFENEChEMBLPhase 2ESR1, ESR2
MOXESTROLChEMBLPhase 2ESR1, ESR2
PIPENDOXIFENEChEMBLPhase 2ESR1, ESR2
PRINABERELChEMBLPhase 2ESR1, ESR2
STALLIMYCINChEMBLPhase 2ESR1, ESR2
BosentanPubChemApprovedESR1, ESR2
DihydroergotaminePubChemApprovedESR1, ESR2
FidaxomicinPubChemApprovedESR1, ESR2
PropoxyphenePubChemApprovedESR1, ESR2
PyrazinamidePubChemApprovedESR1, ESR2
ACETOPHENAZINEChEMBLPhase 4 (approved)ESR1
ALECTINIBChEMBLPhase 4 (approved)ESR1
APOMORPHINEChEMBLPhase 4 (approved)ESR1
ARIPIPRAZOLEChEMBLPhase 4 (approved)ESR1
ASPIRINChEMBLPhase 4 (approved)ESR1
AZTREONAMChEMBLPhase 4 (approved)ESR1
BELINOSTATChEMBLPhase 4 (approved)ESR1
BENZBROMARONEChEMBLPhase 4 (approved)ESR1
BEXAROTENEChEMBLPhase 4 (approved)ESR1
BISACODYLChEMBLPhase 4 (approved)ESR1
BROMOCRIPTINEChEMBLPhase 4 (approved)ESR1
BUTOCONAZOLEChEMBLPhase 4 (approved)ESR1
CANDESARTAN CILEXETILChEMBLPhase 4 (approved)ESR1
CASPOFUNGINChEMBLPhase 4 (approved)ESR1
CEFADROXILChEMBLPhase 4 (approved)ESR1
CEFEPIMEChEMBLPhase 4 (approved)ESR1
CEFTAZIDIMEChEMBLPhase 4 (approved)ESR1
CERIVASTATINChEMBLPhase 4 (approved)ESR1
CHLOROTRIANISENEChEMBLPhase 4 (approved)ESR1

About this page

Generated deterministically by Sugi Atlas from primary biomedical databases via BioBTree. Every record on this page traces to a primary source.

Generated
Atlas version
v1.1.2
BioBTree
v2.0.2

Sources 30

This page pulls from 30 datasets indexed by BioBTree:

chebichembl_activitychembl_moleculechembl_targetcivic_evidenceclingen_dosageclinical_trialsdepmapefoensemblentrezgogoparentgtopdbgtopdb_interactiongtopdb_ligandhgncmeshmondomsigdbpatent_compoundpharmgkbpharmgkb_guidelinepubchempubchem_activityreactomereactomeparentrefseqtranscriptuniprot