SCHEMBL4722744

SCHEMBL4722744

O=C(O)c1csc(-c2[nH]c(C3CCN(C(=O)O)CC3)nc2-c2ccc(F)cc2)n1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPK11 Q15759 8/20 0.45
MAPK14 Q16539 8/20 0.45
MAPK13 O15264 7/20 0.45
MAPK12 P53778 7/20 0.45
RAF1 P04049 3/20 0.45
MAPK9 P45984 3/20 0.45
CSNK1A1 P48729 1/20 0.44
CSNK1D P48730 1/20 0.44
RPS6KA3 P51812 1/20 0.44
KCNH2 Q12809 1/20 0.39
TGFBR1 P36897 4/20 0.39
PTGER1 P34995 2/20 0.39
HTR2B P41595 1/20 0.38
LDHA P00338 1/20 0.38
TLR7 Q9NYK1 1/20 0.38

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
SCHEMBL4721168 0.88 HPGDS (0.43) MAPK11MAPK14MAPK13MAPK12RAF1
SCHEMBL4026671 0.82 MAPK11 (0.68) MAPK11MAPK14MAPK13MAPK12RAF1
SCHEMBL6004425 0.73 MAPK11 (0.56) MAPK11MAPK14MAPK9CSNK1A1CSNK1D
SCHEMBL4025331 0.73 CSNK1A1 (0.67) MAPK11MAPK14MAPK13MAPK12RAF1
SCHEMBL4025214 0.73 CSNK1A1 (0.67) MAPK11MAPK14MAPK13MAPK12RAF1
SCHEMBL4030967 0.71 MAPK11 (0.67) MAPK11MAPK14MAPK13MAPK12RAF1
SCHEMBL13993259 0.71 HTR2B (0.53) MAPK11MAPK14MAPK13MAPK12RAF1
SCHEMBL4761505 0.71 MAPK11 (0.52) MAPK11MAPK14KCNH2
SCHEMBL15754791 0.69 ALDH1A1 (0.71) LDHATLR7
SCHEMBL4824475 0.69 MAPK11 (0.51) MAPK11MAPK14MAPK9CSNK1A1CSNK1D

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
EP-1871770-A1 ORTHO-TERPHENYL INHIBITORS OF P38 KINASE AND METHODS OF TREATING INFLAMMATORY DISORDERS Kalypsys, Inc. (US) 2008-01-02 EP disclosed
WO-2006116355-A1 ORTHO-TERPHENYL INHIBITORS OF P38 KINASE AND METHODS OF TREATING INFLAMMATORY DISORDERS KALYPSYS, INC. (US) 2006-11-02 WO disclosed