SCHEMBL6918602

SCHEMBL6918602

CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1)C1CCCC1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
F2 P00734 14/20 0.42
PRSS1 P07477 6/20 0.40
PLAT P00750 2/20 0.40
CYP3A4 P08684 1/20 0.40
ALDH1A1 P00352 1/20 0.40
F10 P00742 5/20 0.38
PRSS3 P35030 5/20 0.38
PRSS2 P07478 4/20 0.38
F7 P08709 3/20 0.38
F12 P00748 2/20 0.38
F11 P03951 2/20 0.38
CFD P00746 3/20 0.37
F9 P00740 1/20 0.35
KLKB1 P03952 1/20 0.35
TBXA2R P21731 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
SCHEMBL6918596 1.00 F2 (0.42) F2PRSS1PLATCYP3A4ALDH1A1
SCHEMBL6920455 0.89 F2 (0.41) F2PRSS1CYP3A4ALDH1A1F10
SCHEMBL6920944 0.85 F2 (0.50) F2PRSS1PLATCYP3A4F10
SCHEMBL6920939 0.85 F2 (0.50) F2PRSS1PLATCYP3A4F10
SCHEMBL6919276 0.85 F2 (0.38) F2PRSS1PLATCYP3A4ALDH1A1
SCHEMBL6921244 0.83 F2 (0.47) F2PRSS1CYP3A4F10PRSS3
SCHEMBL6919764 0.82 F2 (0.47) F2PRSS1PLATCYP3A4F10
SCHEMBL6919836 0.82 ALDH1A1 (0.55) F2PRSS1CYP3A4ALDH1A1F10
SCHEMBL6921206 0.82 F2 (0.49) F2PRSS1PLATCYP3A4F10
SCHEMBL6917198 0.80 F2 (0.52) F2PRSS1PLATCYP3A4F10

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