SCHEMBL6498802

SCHEMBL6498802

COc1ccc(-c2nc(-c3ccc([S+](C)[O-])cc3)sc2-c2ccncc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.52
ALOX5 P09917 4/20 0.47
KDM4E B2RXH2 3/20 0.45
ALDH1A1 P00352 3/20 0.45
MAPT P10636 3/20 0.45
MAPK14 Q16539 1/20 0.44
PTGDR2 Q9Y5Y4 3/20 0.43
CDC7 O00311 1/20 0.41
DBF4 Q9UBU7 1/20 0.41
LMNA P02545 2/20 0.41
GAA P10253 2/20 0.41
HTT P42858 1/20 0.40
RECQL P46063 1/20 0.40
KMT2A Q03164 1/20 0.40
TGFBR1 P36897 1/20 0.40

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
SCHEMBL7844066 0.88 PTGS2 (0.59) PTGS2ALOX5KDM4EALDH1A1MAPT
SCHEMBL6502554 0.86 PTGS2 (0.51) PTGS2ALOX5KDM4EALDH1A1MAPT
SCHEMBL6501123 0.86 PTGS2 (0.67) PTGS2ALOX5KDM4EMAPK14CDC7
SCHEMBL6280968 0.84 PTGS2 (0.51) PTGS2ALOX5KDM4EALDH1A1MAPT
SCHEMBL6508320 0.83 MAPK14 (0.55) PTGS2ALOX5KDM4EALDH1A1MAPK14
SCHEMBL6505328 0.82 MAPK14 (0.51) PTGS2KDM4EALDH1A1MAPTMAPK14
SCHEMBL11455410 0.81 PTGS2 (0.66) PTGS2ALOX5KDM4EALDH1A1MAPT
SCHEMBL7843526 0.81 PTGS2 (0.78) PTGS2ALOX5MAPK14
SCHEMBL6503358 0.81 PTGS2 (0.78) PTGS2ALOX5MAPK14
SCHEMBL6284207 0.80 MAPK14 (0.69) PTGS2MAPK14CDC7DBF4

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
US-20050080113-A1 Medicinal compositions TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-04-14 US disclosed
US-20040097555-A1 Concomitant drugs TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-05-20 US disclosed
EP-1402900-A1 MEDICINAL COMPOSITIONS Takeda Chemical Industries, Ltd. (JP) 2004-03-31 EP disclosed
EP-1354603-A1 CONCOMITANT DRUGS Takeda Chemical Industries, Ltd. (JP) 2003-10-22 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 (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-20050080113-A1 Medicinal compositions TNF, TRAF6, MMP8 PTGS2 57/4885ALOX5 586/4885KDM4E 4034/4885
US-20040097555-A1 Concomitant drugs TNF, CHUK, CNKSR1 PTGS2 109/4885ALOX5 1251/4885KDM4E 2889/4885

“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.