SCHEMBL27846331

SCHEMBL27846331

CC(C(=O)C(C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2

nearest known ligand 0.78

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 1/20 0.78
PTGS2 P35354 1/20 0.78
HTT P42858 2/20 0.54
AOC3 Q16853 1/20 0.50
CRHBP P24387 1/20 0.48
CRHR2 Q13324 1/20 0.48
CYP1A2 P05177 1/20 0.47
CYP2C19 P33261 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
KDM4E B2RXH2 1/20 0.47
ATM Q13315 1/20 0.47
TSHR P16473 2/20 0.47
TRPV1 Q8NER1 1/20 0.46
HPGD P15428 1/20 0.45
GAA P10253 1/20 0.45

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
SCHEMBL18252787 0.93 PTGS1 (0.73) PTGS1PTGS2HTTAOC3CRHBP
SCHEMBL27598809 0.89 PTGS1 (0.63) PTGS1PTGS2NPSR1HPGD
SCHEMBL15887347 0.88 PTGS1 (0.81) PTGS1PTGS2HTTAOC3CRHBP
SCHEMBL1056332 0.88 PTGS1 (1.00) PTGS1PTGS2HTTAOC3CRHBP
SCHEMBL22390806 0.86 PTGS1 (0.73) PTGS1PTGS2HTTAOC3CRHBP
SCHEMBL18252774 0.84 PTGS1 (0.61) PTGS1PTGS2NPSR1HPGD
SCHEMBL19286773 0.83 PTGS1 (0.69) PTGS1PTGS2HTTAOC3CRHBP
SCHEMBL29903947 0.81 PTGS1 (0.54) PTGS1PTGS2
SCHEMBL4132153 0.81 PTGS1 (0.66) PTGS1PTGS2HTTAOC3CYP1A2
SCHEMBL17541509 0.79 PTGS1 (0.64) PTGS1PTGS2HTTAOC3ATM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102341494-B Transaminase polypeptides CODEXIS, INC. (US) 2014-10-15 CN disclosed
CN-102341494-A TRANSAMINASE POLYPEPTIDES CODEXIS INC 2012-02-01 CN disclosed