SCHEMBL17023187

SCHEMBL17023187

CCC(NC(=N)N)[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCC(N=[N+]=[N-])OCCNC(C)=O)NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ITGB3 P05106 6/20 0.43
▸ ITGAV P06756 6/20 0.43
▸ ITGB1 P05556 1/20 0.43
▸ ITGA5 P08648 1/20 0.43
▸ MC4R P32245 5/20 0.39
▸ MC5R P33032 5/20 0.39
▸ MC3R P41968 5/20 0.39
▸ MC1R Q01726 5/20 0.39
▸ KEAP1 Q14145 1/20 0.39
▸ NFE2L2 Q16236 1/20 0.39
▸ ITGB5 P18084 3/20 0.37
▸ HSP90AB1 P08238 1/20 0.36
▸ TSLP Q969D9 1/20 0.35
▸ VEGFA P15692 6/20 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
SCHEMBL17023189 0.92 ITGB3 (0.47) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL2532504 0.82 ITGB3 (0.42) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL13918138 0.80 ITGB3 (0.53) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL2534763 0.79 ITGB3 (0.46) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL2536488 0.76 ITGB3 (0.44) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL16177739 0.75 ITGB3 (0.54) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL13918136 0.74 ITGB3 (0.48) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL17029683 0.72 ITGB3 (0.57) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL2532508 0.72 ITGB3 (0.47) ITGB3ITGAVITGB1ITGA5MC4R
SCHEMBL12227486 0.72 ITGB3 (0.47) ITGB3ITGAVITGB1ITGA5MC4R

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-2182974-B1 CYCLIC AZAPEPTIDES AS INTEGRIN MARKERS SIEMENS MEDICAL SOLUTIONS (US) 2015-08-26 — — EP disclosed
Send feedback