SCHEMBL5214010

SCHEMBL5214010

COc1cc2c(Oc3ccc(S(C)(=O)=O)cc3)c(C(=O)O)sc2cc1C

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.43
PTGS1 P23219 3/20 0.43
ATM Q13315 1/20 0.40
MC4R P32245 1/20 0.39
ESR1 P03372 4/20 0.39
NTSR1 P30989 1/20 0.37
AKR1C3 P42330 1/20 0.37
KDM4E B2RXH2 2/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPT P10636 1/20 0.36
HPGD P15428 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36

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
SCHEMBL5214530 0.86 EDNRA (0.42) ESR1KDM4EMAPTNPSR1
SCHEMBL5215532 0.86 EDNRA (0.44) ESR1KDM4EALDH1A1MAPTHPGD
SCHEMBL4762793 0.85 ESR1 (0.43) ESR1
SCHEMBL5215280 0.85 ESR1 (0.43) ESR1KDM4EALDH1A1MAPTNPSR1
SCHEMBL4770247 0.85 ESR1 (0.38) ESR1AKR1C3MAPTNPSR1RXFP1
SCHEMBL5766360 0.84 MAP3K8 (0.42) ESR1
SCHEMBL5212261 0.84 MEN1 (0.43) AKR1C3KDM4EALDH1A1MAPT
SCHEMBL4771697 0.83 ICAM1 (0.40) ESR1HPGDNPSR1RXFP1
SCHEMBL4771921 0.83 FGFR2 (0.41) ESR1AKR1C3ALDH1A1MAPTNPSR1
SCHEMBL4770066 0.83 ESR1 (0.40) ESR1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1636213-B1 3-ARYLOXY AND 3-HETEROARYLOXY SUBSTITUTED BENZO(B) THIOPHENES AS THERAPEUTIC AGENTS WITH PI3K ACTIVITY WARNER LAMBERT CO (US) 2007-06-13 EP disclosed
EP-1636213-A1 3-ARYLOXY AND 3-HETEROARYLOXY SUBSTITUTED BENZO(B) THIOPHENES AS THERAPEUTIC AGENTS WITH PI3K ACTIVITY Warner-Lambert Company LLC (US) 2006-03-22 EP disclosed
US-20040259926-A1 3-Aryloxy and 3-heteroaryloxy substituted benzo[b]thiophenes as therapeutic agents BRUENDL MICHELLE M (US) 2004-12-23 US disclosed
WO-2004108715-A1 3-ARYLOXY AND 3-HETEROARYLOXY SUBSTITUTED BENZO(B) THIOPHENES AS THERAPEUTIC AGENTS WITH PI3K ACTIVITY WARNER-LAMBERT COMPANY LLC (US) 2004-12-16 WO 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 (1 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-20040259926-A1 3-Aryloxy and 3-heteroaryloxy substituted benzo[b]thiophenes as therapeutic agents MALT1, CYP1B1, CYP4B1 PTGS2 412/4885PTGS1 101/4885ATM 4356/4885

“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.