SCHEMBL4818774

SCHEMBL4818774

COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(N(C)C)sc2c1

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 17/20 0.75
ESR2 Q92731 17/20 0.75
ENPP1 P22413 2/20 0.65
ENPP3 O14638 2/20 0.63
MEN1 O00255 1/20 0.60
PLD2 O14939 1/20 0.60
KDM1A O60341 1/20 0.60
NR1I2 O75469 1/20 0.60
USP2 O75604 1/20 0.60
ALDH1A1 P00352 1/20 0.60
C5 P01031 1/20 0.60
LMNA P02545 1/20 0.60
TP53 P04637 1/20 0.60
FYN P06241 1/20 0.60
PGR P06401 1/20 0.60
CYP3A4 P08684 1/20 0.60
ADRA2A P08913 1/20 0.60
ADORA3 P0DMS8 1/20 0.60
CYP2D6 P10635 1/20 0.60
MAPT P10636 1/20 0.60

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Hydrochloric Acid SCHEMBL9271052 0.99 ESR1 (0.75) ESR1ESR2ENPP1ENPP3MEN1
SCHEMBL6171041 0.87 ESR1 (0.61) ESR1ESR2ENPP1
SCHEMBL8815725 0.87 ESR1 (0.86) ESR1ESR2ENPP1ENPP3MEN1
SCHEMBL8599297 0.86 ESR1 (0.80) ESR1ESR2ENPP1ENPP3
SCHEMBL6171306 0.86 ESR1 (0.69) ESR1ESR2
SCHEMBL7960395 0.86 ESR1 (0.57) ESR1ESR2
SCHEMBL7766213 0.86 ESR1 (0.59) ESR1ESR2ENPP1ENPP3
SCHEMBL1665661 0.86 ESR1 (1.00) ESR1ESR2ENPP1ENPP3MEN1
SCHEMBL17845083 0.85 ESR1 (0.58) ESR1ESR2ENPP1ENPP3
SCHEMBL6596880 0.85 ESR1 (0.57) ESR1ESR2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 19 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7375229-B2 Dihydro-dibenzo[B,E]oxepine based selective estrogen receptor modulators, compositions and methods ELI LILLY AND COMPANY (US) 2008-05-20 US disclosed
US-7271264-B2 Pentacyclic oxepines and derivatives thereof, compositions and methods ELI LILLY AND COMPANY (US) 2007-09-18 US disclosed
EP-1551822-B1 PENTACYCLIC OXEPINES AND DERIVATIVES THEREOF, PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM LILLY CO ELI (US) 2006-12-20 EP disclosed
US-7119206-B2 Derivative of dihydro-dibenzo (a) anthracenes and their use as selective estrogen receptor modulators ELI LILLY AND COMPANY (US) 2006-10-10 US disclosed
US-20060142267-A1 DIHYDRO-DIBENZO[B,E]OXEPINE BASED SELECTIVE ESTROGEN RECEPTOR MODULATORS, COMPOSITIONS AND METHODS WALLACE OWEN B 2006-06-29 US disclosed
US-7067510-B2 Dihydro-dibenzo[b,e]oxepine based selective estrogren receptor modulators, compositions and methods ELI LILLY AND COMPANY (US) 2006-06-27 US disclosed
US-20060122386-A1 Derivative of dihydro-dibenzo (a) anthracenes and their use as selective estrogen receptor modulators ELI LILLY AND COMPANY 2006-06-08 US disclosed
EP-1527076-B1 DIHYDRO-DIBENZO[B,E]OXEPINE BASED SELECTIVE ESTROGEN RECEPTOR MODULATORS, COMPOSITIONS AND METHODS LILLY CO ELI (US) 2005-12-28 EP disclosed
US-20050261277-A1 Pentacyclic oxepines and derivatives thereof, compositions and methods ELI LILLY AND COMPANY 2005-11-24 US disclosed
US-20050240017-A1 Dihydro-dibenzo[b,e]oxepine based selective estrogren receptor modulators, compositions and methods ELI LILLY AND COMPANY 2005-10-27 US disclosed
EP-1493741-A2 Benzo[b]thiophene compounds, intermediates, processes, compositions and methods Eli Lilly & Company (US) 2005-01-05 EP disclosed
EP-0826683-B1 Benzo[B]thiophene compounds, intermediates, processes, compositions, and methods LILLY CO ELI (US) 2004-10-06 EP disclosed
US-5998442-A ANTICHOLESTEROL AGENTS ELI LILLY AND COMPANY (US) 1999-12-07 US disclosed
US-5728724-A TREATMENT OF POSTMENOPAUSE SYNDROME, OSTEOPOROSIS, CARDIOVASCULAR DISORDERS AND ESTROGEN DEPENDENT CANCER ELI LILLY AND COMPANY (US) 1998-03-17 US disclosed
EP-0826683-A1 Benzo[B]thiophene compounds, intermediates, processes, compositions, and methods ELI LILLY AND COMPANY (US) 1998-03-04 EP disclosed
WO-1997017069-A1 METHODS FOR TREATING RESISTANT TUMORS ELI LILLY AND COMPANY (US) 1997-05-15 WO disclosed
EP-0773217-A1 Benzothiphene derivatives for treating resistant tumors ELI LILLY AND COMPANY (US) 1997-05-14 EP disclosed
WO-1997006796-A1 BENZOTHIOPHENE COMPOUNDS ELI LILLY AND COMPANY (US) 1997-02-27 WO disclosed
EP-0759434-A1 Benzothiophene compounds ELI LILLY AND COMPANY (US) 1997-02-26 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060142267-A1 DIHYDRO-DIBENZO[B,E]OXEPINE BASED SELECTIVE ESTROGEN RECEPTOR MODULATORS, COMPOSITIONS AND METHODS ESR1, GPER1, ESR2 ESR1 1/4885ESR2 3/4885ENPP1 2687/4885
US-20060122386-A1 Derivative of dihydro-dibenzo (a) anthracenes and their use as selective estrogen receptor modulators ESR1, GPER1, ESR2 ESR1 1/4885ESR2 3/4885ENPP1 2537/4885
US-20050261277-A1 Pentacyclic oxepines and derivatives thereof, compositions and methods NR5A1, NR3C2, OXER1 ESR1 6/4885ESR2 8/4885ENPP1 1821/4885
US-20050240017-A1 Dihydro-dibenzo[b,e]oxepine based selective estrogren receptor modulators, compositions and methods OXER1, GPER1, ESR1 ESR1 3/4885ESR2 4/4885ENPP1 2804/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.