SCHEMBL8501204

SCHEMBL8501204

N=C(N)Nc1cccc(S(=O)(=O)Cc2c(CCC(=O)O)cccc2-c2ccccc2)c1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGER1 P34995 5/20 0.42
PTGER4 P35408 5/20 0.42
PTGER3 P43115 5/20 0.42
PTGER2 P43116 5/20 0.42
ITGB3 P05106 1/20 0.39
ITGA2B P08514 1/20 0.39
CA1 P00915 8/20 0.38
CA2 P00918 8/20 0.38
FFAR1 O14842 1/20 0.38
FFAR4 Q5NUL3 1/20 0.38
F10 P00742 1/20 0.38
CA12 O43570 3/20 0.37
CA9 Q16790 3/20 0.37
MAPT P10636 1/20 0.37
KMT2A Q03164 1/20 0.36

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
SCHEMBL8531714 0.78 PTGER4 (0.45) PTGER1PTGER4PTGER3PTGER2ITGB3
SCHEMBL7376447 0.76 MAPT (0.47) ITGB3ITGA2BMAPTKMT2A
SCHEMBL8429182 0.76 PTGER4 (0.44) PTGER1PTGER4PTGER3PTGER2ITGB3
SCHEMBL8431241 0.75 PTGER4 (0.43) PTGER1PTGER4PTGER3PTGER2ITGB3
SCHEMBL7373852 0.75 ITGB3 (0.50) PTGER1PTGER4PTGER3PTGER2ITGB3
SCHEMBL6366657 0.75 MAPT (0.46) CA1CA2MAPTKMT2A
SCHEMBL8428884 0.74 ITGB3 (0.42) ITGB3ITGA2BCA1CA2CA12
SCHEMBL8531192 0.74 PTGER4 (0.48) PTGER1PTGER4PTGER3PTGER2ITGB3
SCHEMBL7378803 0.73 ITGB3 (0.50) PTGER1PTGER4PTGER3PTGER2ITGB3
SCHEMBL8501517 0.72 PFKFB3 (0.46) MAPTKMT2A

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-0889877-A1 META-SUBSTITUTED PHENYLENE DERIVATIVES AND THEIR USE AS ALPHAvBETA3 INTEGRIN ANTAGONISTS OR INHIBITORS G.D. SEARLE & CO. (US) 1999-01-13 EP claimed
WO-1997036862-A1 META-SUBSTITUTED PHENYLENE DERIVATIVES AND THEIR USE AS ALPHAvBETA3 INTEGRIN ANTAGONISTS OR INHIBITORS G.D. SEARLE & CO. (US) 1997-10-09 WO claimed