SCHEMBL383583

SCHEMBL383583

CC(C)(C)C(CC(=O)O)(NC(=O)c1ccc(N2CCC(NC3=NCCCCN3)CC2)cc1)NS(=O)(=O)c1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 15/20 0.61
ITGA2B P08514 14/20 0.61
ITGAV P06756 14/20 0.61
SFRP1 Q8N474 1/20 0.36
GLA P06280 1/20 0.35
MAPT P10636 1/20 0.35
ATM Q13315 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
ITGB1 P05556 1/20 0.34
ITGB5 P18084 1/20 0.34
ALDH1A1 P00352 1/20 0.33
AURKA O14965 1/20 0.33
FLT3 P36888 1/20 0.33
CASR P41180 1/20 0.33

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
SCHEMBL383585 0.85 ITGB3 (0.64) ITGB3ITGA2BITGAVSFRP1GLA
SCHEMBL383159 0.84 ITGB3 (0.44) ITGB3ITGA2BITGAVSFRP1GLA
SCHEMBL382654 0.83 ITGB3 (0.60) ITGB3ITGA2BITGAVMAPTALDH1A1
SCHEMBL382704 0.81 ITGB3 (0.70) ITGB3ITGA2BITGAVITGB1ITGB5
SCHEMBL382571 0.81 ITGB3 (0.42) ITGB3ITGA2BITGAVSFRP1MAPT
SCHEMBL383467 0.79 CCR5 (0.42) ITGB3ITGA2BITGAVSFRP1GLA
SCHEMBL460323 0.79 ITGB3 (0.41) ITGB3ITGA2BITGAVSFRP1GLA
SCHEMBL383174 0.79 ITGB3 (0.73) ITGB3ITGA2BITGAVITGB1ITGB5
SCHEMBL382705 0.78 ITGB3 (0.95) ITGB3ITGA2BITGAV
SCHEMBL382658 0.78 MAPT (0.40) ITGB3ITGA2BITGAVMAPTALDH1A1

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
EP-1074543-B1 AMINOPIPERIDINE DERIVATIVES AS INTEGRIN ALPHA V BETA 3 ANTAGONISTS MEIJI SEIKA PHARMA CO LTD (JP) 2012-01-25 EP disclosed