SCHEMBL10052602

SCHEMBL10052602

N=C(N)NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CSCC(C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 7/20 0.55
ITGAV P06756 6/20 0.55
MC4R P32245 6/20 0.50
MC5R P33032 6/20 0.50
MC3R P41968 6/20 0.50
MC1R Q01726 6/20 0.50
ITGB1 P05556 2/20 0.50
ITGA5 P08648 2/20 0.50
ITGB5 P18084 3/20 0.49
CTSG P08311 2/20 0.48
KLKB1 P03952 1/20 0.47
SLC40A1 Q9NP59 2/20 0.47
PLAU P00749 1/20 0.46
KEAP1 Q14145 1/20 0.44
NFE2L2 Q16236 1/20 0.44
ITGA2B P08514 1/20 0.44

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
SCHEMBL9909400 1.00 ITGB3 (0.55) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL22003475 1.00 ITGB3 (0.55) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL16298655 1.00 ITGB3 (0.55) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL26200853 0.96 ITGB3 (0.55) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL14115074 0.96 ITGB3 (0.56) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL19725710 0.95 ITGB3 (0.56) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL15188715 0.95 ITGB3 (0.56) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL12361592 0.95 MC4R (0.51) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL19725628 0.95 ITGB3 (0.56) ITGB3ITGAVMC4RMC5RMC3R
SCHEMBL13870347 0.94 ITGB3 (0.63) ITGB3ITGAVMC4RMC5RMC3R

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
WO-2012013701-A1 RADIOPHARMACEUTICAL COMPOSITIONS GE HEALTHCARE LIMITED (GB) 2012-02-02 WO disclosed