SCHEMBL8501455

SCHEMBL8501455

N=C(N)Nc1cccc(C(=O)NCc2cccc(C3(F)C=C(F)C=C(CCC(=O)O)C3)c2)c1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PPARG P37231 2/20 0.43
ITGB3 P05106 1/20 0.40
ITGA2B P08514 1/20 0.40
SENP1 Q9P0U3 5/20 0.40
LMNA P02545 2/20 0.38
MAPK1 P28482 1/20 0.38
SIRT2 Q8IXJ6 1/20 0.37
ROCK2 O75116 1/20 0.37
HSD17B10 Q99714 1/20 0.36
MAPT P10636 2/20 0.36
TP53 P04637 2/20 0.36
ALDH1A1 P00352 1/20 0.35
HPGD P15428 1/20 0.35
HTT P42858 1/20 0.35
TSHR P16473 1/20 0.35
BCHE P06276 1/20 0.35

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
SCHEMBL8500652 0.91 FFAR1 (0.38) PPARGITGB3ITGA2BLMNAMAPT
SCHEMBL8498404 0.88 PPARG (0.43) PPARGSENP1LMNAMAPK1SIRT2
SCHEMBL8526327 0.81 ITGB3 (0.49) ITGB3ITGA2B
SCHEMBL7856521 0.78 PPARG (0.60) PPARGITGB3ITGA2BSENP1LMNA
SCHEMBL7450519 0.77 PPARG (0.65) PPARGITGB3ITGA2BSENP1LMNA
SCHEMBL7856474 0.72 SIRT2 (0.51) PPARGSENP1LMNAMAPK1SIRT2
SCHEMBL7347252 0.72 ITGB3 (0.38) ITGB3ITGA2BROCK2HTT
SCHEMBL7348225 0.72 ITGB3 (0.38) ITGB3ITGA2BSENP1LMNAROCK2
SCHEMBL8501354 0.71 SENP1 (0.46) PPARGITGB3ITGA2BSENP1LMNA
SCHEMBL7379804 0.71 ITGB3 (0.55) PPARGITGB3ITGA2BSENP1LMNA

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