SCHEMBL6563607

SCHEMBL6563607

CCOC(=O)CCC(=O)N(c1cc(C)c(C#CCNc2ccc(C(=N)N)cc2)cc1C)C(C)C

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 5/20 0.40
ITGA2B P08514 5/20 0.40
F10 P00742 10/20 0.37
F2 P00734 10/20 0.37
PRSS1 P07477 3/20 0.37
NQO2 P16083 1/20 0.35
F7 P08709 2/20 0.33
PRSS2 P07478 1/20 0.33
F3 P13726 1/20 0.33
PRSS3 P35030 1/20 0.33
PLAU P00749 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL6565346 0.93 ITGB3 (0.39) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6563611 0.90 ITGB3 (0.38) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6565274 0.90 ITGB3 (0.39) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6561873 0.90 ITGB3 (0.38) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6563542 0.90 ITGB3 (0.37) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6563655 0.90 F2 (0.38) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6561947 0.89 F10 (0.36) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6565916 0.89 ITGB3 (0.35) ITGB3ITGA2BF10F2PRSS1
SCHEMBL7670888 0.88 F2 (0.38) ITGB3ITGA2BF10F2PRSS1
SCHEMBL6561682 0.88 NQO2 (0.39) ITGB3ITGA2BF10F2PRSS1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed
EP-1140802-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM KG (DE) 2001-10-10 EP disclosed
WO-2000035859-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-06-22 WO disclosed