SCHEMBL3813556

SCHEMBL3813556

O=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP19A1 P11511 11/20 1.00
▸ ESR1 P03372 4/20 0.61
▸ HSD17B3 P37058 1/20 0.49
▸ KDM4E B2RXH2 2/20 0.48
▸ ALDH1A1 P00352 2/20 0.48
▸ PPARG P37231 1/20 0.47
▸ ESR2 Q92731 1/20 0.47
▸ QPCT Q16769 1/20 0.46
▸ MEN1 O00255 1/20 0.46
▸ TP53 P04637 1/20 0.46
▸ CYP3A4 P08684 1/20 0.46
▸ CYP2D6 P10635 1/20 0.46
▸ MAPT P10636 1/20 0.46
▸ CYP2C9 P11712 1/20 0.46
▸ HPGD P15428 1/20 0.46
▸ MAPK1 P28482 1/20 0.46
▸ CASP1 P29466 1/20 0.46
▸ CYP2C19 P33261 1/20 0.46
▸ CASP7 P55210 1/20 0.46
▸ KMT2A Q03164 1/20 0.46

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
SCHEMBL3820682 0.93 CYP19A1 (1.00) CYP19A1ESR1HSD17B3KDM4EALDH1A1
SCHEMBL15061556 0.91 CYP19A1 (1.00) CYP19A1ESR1KDM4EALDH1A1MEN1
SCHEMBL3817858 0.88 CYP19A1 (0.79) CYP19A1ESR1KDM4EALDH1A1PPARG
SCHEMBL3820372 0.84 CYP19A1 (0.85) CYP19A1ESR1HSD17B3KDM4EALDH1A1
SCHEMBL3817836 0.81 CYP19A1 (1.00) CYP19A1ESR1KDM4EALDH1A1MEN1
SCHEMBL3813366 0.81 CYP19A1 (1.00) CYP19A1ALDH1A1MEN1MAPTCYP2C9
SCHEMBL3833769 0.80 CYP19A1 (0.77) CYP19A1KDM4EALDH1A1HPGDMAPK1
SCHEMBL3811424 0.78 CYP19A1 (1.00) CYP19A1ALDH1A1MEN1MAPTCYP2C9
SCHEMBL2182762 0.78 KDM4E (0.63) CYP19A1ESR1KDM4EALDH1A1PPARG
SCHEMBL15061273 0.78 CYP19A1 (1.00) CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8476313-B2 Heteroaryl-containing isoflavones as aromatase inhibitors THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2013-07-02 — — US disclosed
US-20090253715-A1 HETEROARYL-CONTAINING ISOFLAVONES AS AROMATASE INHIBITORS THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2009-10-08 — — US disclosed
US-7572919-B2 7-Hydroxy-3-(4-hydroxyphenyl)-2-[(phenylmethyl)thio]-4H-1-benzopyran-4-one, for example; reacting deoxybenzoins with a phase transfer catalyst to provide a 2-(alkylthio)isoflavone, deprotecting the 2-(alkylthio)isoflavon, and applying selective debenzylation to form the final compound THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2009-08-11 — — US disclosed
EP-1802599-A2 HETEROARYL-CONTAINING ISOFLAVONES AS AROMATASE INHIBITORS The Ohio State University Research Foundation (US) 2007-07-04 — — EP disclosed
WO-2007001348-A2 HETEROARYL-CONTAINING ISOFLAVONES AS AROMATASE INHIBITORS THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION (US) 2007-01-04 — — WO disclosed
US-20060183923-A1 Heteroaryl-containing isoflavones as aromatase inhibitors THE OHIO STATE UNIVERSITY RESEARCH FOUNDATION 2006-08-17 — — US 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-20090253715-A1 HETEROARYL-CONTAINING ISOFLAVONES AS AROMATASE INHIBITORS CYP19A1, HSD17B11, CYP21A2 CYP19A1 1/4885ESR1 20/4885HSD17B3 4/4885
US-20060183923-A1 Heteroaryl-containing isoflavones as aromatase inhibitors CYP19A1, HSD17B11, CYP21A2 CYP19A1 1/4885ESR1 20/4885HSD17B3 4/4885

“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.

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