SCHEMBL6563597

SCHEMBL6563597

N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3)c(C=O)c2)cc1

nearest known ligand 0.38

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
F10 P00742 10/20 0.38
PRSS1 P07477 5/20 0.38
ACACB O00763 2/20 0.38
F2 P00734 6/20 0.37
PRSS2 P07478 1/20 0.37
PRSS3 P35030 1/20 0.37
F7 P08709 2/20 0.35
F3 P13726 2/20 0.35
ITGB3 P05106 1/20 0.34
ITGA2B P08514 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
SCHEMBL6564209 0.89 F10 (0.36) F10PRSS1ACACBF2PRSS2
SCHEMBL6564205 0.89 F10 (0.36) F10PRSS1ACACBF2PRSS2
SCHEMBL6561958 0.88 ACACB (0.49) F10PRSS1ACACBF2PRSS2
SCHEMBL6565351 0.87 F10 (0.44) F10PRSS1ACACBF2PRSS2
SCHEMBL6563220 0.86 HPGD (0.44) F10PRSS1ACACB
SCHEMBL6565560 0.85 F10 (0.36) F10PRSS1ACACBF2PRSS2
SCHEMBL6561924 0.85 F10 (0.36) F10PRSS1ACACBF2PRSS2
SCHEMBL6565323 0.84 F7 (0.38) F10PRSS1ACACBF2PRSS2
SCHEMBL6563675 0.84 F10 (0.47) F10PRSS1ACACBITGB3ITGA2B
SCHEMBL6563328 0.84 ACACB (0.36) F10ACACB

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 2 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