SCHEMBL1107620

SCHEMBL1107620

CC(C)(C)c1cc(C(=O)O)nn1-c1ccc(S(C)(=O)=O)cc1

nearest known ligand 0.70

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.70
RARA P10276 4/20 0.49
RARB P10826 4/20 0.49
RARG P13631 4/20 0.49
RXRA P19793 4/20 0.49
CNR1 P21554 7/20 0.48
CNR2 P34972 7/20 0.48
EPHX2 P34913 1/20 0.47
PTGS2 P35354 3/20 0.44
ALOX5 P09917 1/20 0.44

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
SCHEMBL12594103 0.89 ALDH1A1 (0.55) ALDH1A1RARARARBRARGRXRA
SCHEMBL1107579 0.83 CA9 (0.53) ALDH1A1CNR1CNR2EPHX2PTGS2
SCHEMBL4083414 0.83 ALDH1A1 (1.00) ALDH1A1CNR1CNR2
SCHEMBL28287989 0.82 ALDH1A1 (0.76) ALDH1A1CNR1CNR2
SCHEMBL9979626 0.78 PTGS2 (0.62) CNR1CNR2EPHX2PTGS2ALOX5
SCHEMBL1132436 0.77 EPHX2 (0.43) ALDH1A1RARARARBRARGRXRA
SCHEMBL9979750 0.76 EPHX2 (0.52) ALDH1A1RARARARBRARGRXRA
SCHEMBL10147881 0.75 SMN1; SMN2 (0.71) PTGS2ALOX5
SCHEMBL9207362 0.75 RPA1 (0.62) PTGS2ALOX5
SCHEMBL9209000 0.75 SMN1; SMN2 (0.71) PTGS2ALOX5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120142636-A1 NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME BRISTOL-MYERS SQUIBB COMPANY 2012-06-07 US disclosed
US-20120142636-A1 NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME BRISTOL-MYERS SQUIBB COMPANY 2012-06-07 US disclosed
US-8153677-B2 Substituted pyrazolylamide compounds useful as glucokinase activators BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-10 US disclosed
US-20080009465-A1 NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME BRISTOL-MYERS SQUIBB COMPANY 2008-01-10 US disclosed
WO-2008005964-A2 PHOSPHONATE AND PHOSPHINATE COMPOUNDS AS GLUCOKINASE ACTIVATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-10 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-20080009465-A1 NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME GCKR, GCK, PCK1 ALDH1A1 4620/4885RARA 2614/4885RARB 2753/4885
US-20120142636-A1 NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME GCKR, GCK, PCK1 ALDH1A1 4539/4885RARA 2986/4885RARB 3061/4885

“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.