SCHEMBL6919558

SCHEMBL6919558

CC1CC[C@@H](C(=O)NCc2cc(Cl)ccc2-n2cncn2)N1C(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
F2 P00734 12/20 0.41
ALDH1A1 P00352 2/20 0.38
MC4R P32245 1/20 0.38
CYP3A4 P08684 4/20 0.37
PRSS1 P07477 6/20 0.35
F10 P00742 5/20 0.35
PRSS3 P35030 5/20 0.35
F7 P08709 3/20 0.35
F9 P00740 1/20 0.35
PLAT P00750 1/20 0.35
F11 P03951 1/20 0.35
KLKB1 P03952 1/20 0.35
TBXA2R P21731 1/20 0.35
PRSS2 P07478 4/20 0.35
SCN9A Q15858 1/20 0.35
F12 P00748 2/20 0.35
KCNH2 Q12809 1/20 0.35
LMNA P02545 1/20 0.34

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
SCHEMBL6915431 0.87 F2 (0.49) F2CYP3A4PRSS1F10PRSS3
SCHEMBL6915417 0.87 F2 (0.49) F2CYP3A4PRSS1F10PRSS3
SCHEMBL6919562 0.82 SCN9A (0.36) F2MC4RPRSS1F10PRSS3
SCHEMBL6077326 0.80 ALDH1A1 (0.49) F2ALDH1A1PRSS1F10PRSS3
SCHEMBL8151392 0.79 CYP3A4 (0.51) F2ALDH1A1CYP3A4PRSS1F10
SCHEMBL6918596 0.78 F2 (0.42) F2ALDH1A1CYP3A4PRSS1F10
SCHEMBL6918602 0.78 F2 (0.42) F2ALDH1A1CYP3A4PRSS1F10
SCHEMBL6920455 0.78 F2 (0.41) F2ALDH1A1CYP3A4PRSS1F10
SCHEMBL4205863 0.77 CYP3A4 (0.52) F2CYP3A4PRSS1F10PRSS3
SCHEMBL6919276 0.75 F2 (0.38) F2ALDH1A1MC4RCYP3A4PRSS1

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-2004032834-A2 THROMBIN INHIBITORS MERCK & CO., INC. (US) 2004-04-22 WO disclosed