SCHEMBL687142

SCHEMBL687142

Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3cc([N+](=O)[O-])ccc3Br)c2=O)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.44
ALDH1A1 P00352 8/20 0.43
KDM4E B2RXH2 7/20 0.43
HPGD P15428 3/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
CYP2C9 P11712 2/20 0.43
CYP2C19 P33261 2/20 0.43
PTGER3 P43115 7/20 0.43
TSHR P16473 1/20 0.40
HSD17B10 Q99714 1/20 0.40
ITGB1 P05556 4/20 0.39
ITGA4 P13612 4/20 0.39
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
LMNA P02545 2/20 0.37
MAPK1 P28482 1/20 0.37
POLB P06746 1/20 0.37

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
SCHEMBL687966 0.87 ALDH1A1 (0.46) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL686756 0.87 ALDH1A1 (0.46) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL687343 0.87 KDM4E (0.54) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL686984 0.86 ALDH1A1 (0.55) ALDH1A1KDM4EHPGDMEN1KMT2A
SCHEMBL688388 0.85 PTGER3 (0.48) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL688211 0.85 PTGER3 (0.46) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL688768 0.84 PTGER3 (0.50) ALDH1A1KDM4EHPGDMEN1KMT2A
SCHEMBL686550 0.82 PTGER3 (0.49) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL686757 0.81 PTGER3 (0.49) MAPTALDH1A1KDM4EHPGDMEN1
SCHEMBL687536 0.80 PTGER3 (0.55) ALDH1A1KDM4EHPGDMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1203766-B1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC (US) 2012-02-29 EP disclosed
EP-1176956-B1 CARBOXYLIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2008-01-09 EP disclosed
EP-1203766-A2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-05-08 EP disclosed