SCHEMBL3484085

SCHEMBL3484085

COc1ccc2sc(C(=O)O)c(C)c2c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 1/20 0.57
ICAM1 P05362 2/20 0.51
SELE P16581 2/20 0.51
VCAM1 P19320 1/20 0.51
L3MBTL1 Q9Y468 3/20 0.49
TDP1 Q9NUW8 2/20 0.49
EDNRA P25101 2/20 0.49
CES2 O00748 1/20 0.49
KDM4E B2RXH2 5/20 0.49
ALDH1A1 P00352 4/20 0.49
NPC1 O15118 2/20 0.49
MAPT P10636 2/20 0.49
RAB9A P51151 2/20 0.49
TBXAS1 P24557 2/20 0.48
BACE1 P56817 1/20 0.47
HPGD P15428 2/20 0.47
POLB P06746 1/20 0.47
HSD17B10 Q99714 1/20 0.47
RXFP1 Q9HBX9 3/20 0.46
NPSR1 Q6W5P4 2/20 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
SCHEMBL2896302 0.87 CES2 (0.63) GPR35EDNRACES2KDM4EALDH1A1
SCHEMBL15910659 0.86 L3MBTL1 (0.58) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL30724572 0.84 ICAM1 (0.58) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL5212677 0.84 RXFP1 (0.60) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL4187007 0.83 ICAM1 (0.48) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL10372185 0.83 ICAM1 (0.50) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL7825167 0.83 ICAM1 (0.50) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL14691163 0.82 MAPT (0.58) ICAM1SELEVCAM1L3MBTL1TDP1
SCHEMBL2895952 0.81 GPR35 (0.62) GPR35KDM4ENPC1MAPTRAB9A
SCHEMBL9757077 0.80 GPR35 (0.65) GPR35ICAM1SELEEDNRAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2049200-B1 NOVEL INHIBITORS OF BETA-LACTAMASE METHYLGENE INC (CA) 2015-04-29 EP disclosed
US-8440643-B2 Inhibitors of beta-lactamase METHYLGENE INC. (CA) 2013-05-14 US disclosed
US-20100279983-A1 NOVEL INHIBITORS OF BETA-LACTAMASE METHYLGENE INC. 2010-11-04 US disclosed
US-7541368-B2 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{3-[1-(1-methyl-cyclopropanecarbonyl)-piperidin-4-ylmethyl]-phenyl}-urea; use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and tumor necrosis factor (TNF) AVENTIS PHARMACEUTICALS INC. (US) 2009-06-02 US disclosed
EP-1622610-B1 1-(2H-PYRAZOL-3-YL)-3-{4-[1-(BENZOYL)-PIPERIDIN-4-YLMETHYL]-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHIBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF INFLAMMATIONS AVENTIS PHARMA INC (US) 2006-12-20 EP disclosed
US-20060063796-A1 Pyrazoles as inhibitors of tumor necrosis factor AVENTIS PHARMACEUTICALS INC. (US) 2006-03-23 US disclosed
EP-1622610-A1 1-(2H-PYRAZOL-3-YL)-3- 4-[1-(BENZOYL)-PIPERIDIN-4-YLMETHYL]-PHENYL -UREA DERIVATIVES AND RELATED COMPOUNDS AS INHIBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF INFLAMMATIONS Aventis Pharmaceuticals Inc. (US) 2006-02-08 EP disclosed
WO-2004100946-A1 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS AVENTIS PHARMACEUTICALS INC. (US) 2004-11-25 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 (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-20060063796-A1 Pyrazoles as inhibitors of tumor necrosis factor TNF, LITAF, MAPK1 GPR35 932/4885ICAM1 2324/4885SELE 3409/4885
US-20100279983-A1 NOVEL INHIBITORS OF BETA-LACTAMASE MGAM, MGAM2, PGLS GPR35 4773/4885ICAM1 4215/4885SELE 3473/4885

“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.