SCHEMBL4969105

SCHEMBL4969105

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(Br)C2=O

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD17B1 P14061 7/20 0.71
ESR1 P03372 7/20 0.67
ESR2 Q92731 5/20 0.67
HSD17B10 Q99714 4/20 0.67
LMNA P02545 4/20 0.67
SHBG P04278 4/20 0.67
PGR P06401 3/20 0.67
SERPINA6 P08185 3/20 0.67
AR P10275 3/20 0.67
SLC6A4 P31645 3/20 0.67
SNCA P37840 3/20 0.67
SLC6A3 Q01959 3/20 0.67
HIF1A Q16665 3/20 0.67
AKR1B10 O60218 2/20 0.67
CYP1A2 P05177 2/20 0.67
CYP3A4 P08684 2/20 0.67
STS P08842 2/20 0.67
MAPT P10636 2/20 0.67
AKR1B1 P15121 2/20 0.67
HTR2B P41595 2/20 0.67

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
SCHEMBL15965513 0.88 HSD17B1 (0.56) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL11861252 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL193937 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL8042961 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL10080229 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL23711105 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL13123064 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL224256 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL21631888 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA
SCHEMBL2310466 0.87 HSD17B1 (0.72) HSD17B1ESR1ESR2HSD17B10LMNA

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-55049399-A None JP disclosed
JP-55049399-A None JP disclosed
JP-55053300-A None JP disclosed
WO-2008100769-A2 PROCESS FOR SELECTIVE SULFATION OF AROMATIC HYDROXYL GROUPS WYETH (US) 2008-08-21 WO disclosed
US-20080194533-A1 PROCESS FOR SELECTIVE SULFATION OF AROMATIC HYDROXYL GROUPS WYETH (US) 2008-08-14 US disclosed
US-20070275935-A1 Estratriene Derivatives CRYPTOPHARMA PTY LTD (AU) 2007-11-29 US disclosed
CN-1867577-A Estratriene derivatives CRYPTOPHARMA PTY LTD (AU) 2006-11-22 CN disclosed
EP-1625143-A1 ESTRATRIENE DERIVATIVES Cryptopharma Pty Ltd (AU) 2006-02-15 EP disclosed
EP-1424998-A4 SYNTHESIS AND USE OF REAGENTS FOR IMPROVED DNA LIPOFECTION AND/OR SLOW RELEASE PRODRUG AND DRUG THERAPIES UNIV PENNSYLVANIA (US) 2005-11-23 EP disclosed
WO-2004101595-A1 ESTRATRIENE DERIVATIVES CRYPTOPHARMA PTY LTD (AU) 2004-11-25 WO disclosed
EP-1424998-A1 SYNTHESIS AND USE OF REAGENTS FOR IMPROVED DNA LIPOFECTION AND/OR SLOW RELEASE PRODRUG AND DRUG THERAPIES The Trustees of The University of Pennsylvania (US) 2004-06-09 EP disclosed
WO-2003015757-A1 SYNTHESIS AND USE OF REAGENTS FOR IMPROVED DNA LIPOFECTION AND/OR SLOW RELEASE PRODRUG AND DRUG THERAPIES THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2003-02-27 WO disclosed
JP-S5553300-A PREPARATION OF 3-HYDROXY-16-BROMOESTRA-1,3,5(10)-TRIEN-17-ONE MITSUBISHI CHEM IND LTD 1980-04-18 JP disclosed
JP-S5549399-A PREPARATION OF 3-HYDROXY-16-BROMOESTRA-1,3,5(10)-TRIEN-17- ONE MITSUBISHI CHEM IND LTD 1980-04-09 JP disclosed
JP-S5549399-A PREPARATION OF 3-HYDROXY-16-BROMOESTRA-1,3,5(10)-TRIEN-17- ONE MITSUBISHI CHEM IND LTD 1980-04-09 JP 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 (2 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-20070275935-A1 Estratriene Derivatives ESR2, ESRRB, NR3C2 HSD17B1 19/4885ESR1 5/4885ESR2 1/4885
US-20080194533-A1 PROCESS FOR SELECTIVE SULFATION OF AROMATIC HYDROXYL GROUPS SULT1A1, CYP21A2, SULT2A1 HSD17B1 24/4885ESR1 9/4885ESR2 10/4885

“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.