SCHEMBL14224142

SCHEMBL14224142

O=C(N[C@@H](CSCc1ccc(-c2ccc(-c3cccc4c5c(oc34)C=CCC5)cc2)cc1)C(=O)O)c1cc(C(F)(F)F)ccc1F

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ACE P12821 3/20 0.37
PPARA Q07869 2/20 0.36
PPARG P37231 1/20 0.36
KIFC1 Q9BW19 5/20 0.35
SLC10A1 Q14973 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
ITGB1 P05556 1/20 0.34
ITGA4 P13612 1/20 0.34
CDK2 P24941 1/20 0.32
GPR52 Q9Y2T5 1/20 0.32
PARP1 P09874 1/20 0.32
KLRK1 P26718 2/20 0.32
MICA Q29983 2/20 0.32
RAET1L Q5VY80 2/20 0.32

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
SCHEMBL3869659 0.86 ICMT (0.42) ACEPPARAPPARGKIFC1TDP1
SCHEMBL3871897 0.86 ICMT (0.42) ACEPPARAPPARGKIFC1TDP1
SCHEMBL3871838 0.80 ICMT (0.42) ACEPPARAPPARGKIFC1TDP1
SCHEMBL4821230 0.80 ICMT (0.42) ACEPPARAPPARGKIFC1TDP1
SCHEMBL13897452 0.78 CDK2 (0.38) ACEPPARAPPARGKIFC1ITGB1
SCHEMBL3866478 0.72 ICMT (0.45) ACEPPARATDP1
SCHEMBL4816664 0.72 ICMT (0.45) ACEPPARATDP1
SCHEMBL4824666 0.72 TDP1 (0.46) ACEPPARAPPARGKIFC1SLC10A1
SCHEMBL4824661 0.72 TDP1 (0.46) ACEPPARAPPARGKIFC1SLC10A1
SCHEMBL4819544 0.71 C3AR1 (0.44) ACEPPARAPPARGTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7358248-B2 Substituted amino carboxylic acids THE INSTITUTE FOR PHARMACEUTICAL DISCOVERY LLC (US) 2008-04-15 US disclosed