SCHEMBL6565233

SCHEMBL6565233

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

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.39
ITGB3 P05106 8/20 0.38
ITGA2B P08514 8/20 0.38
POLB P06746 1/20 0.38
HPGD P15428 1/20 0.38
F10 P00742 9/20 0.37
PRSS1 P07477 5/20 0.37
F2 P00734 3/20 0.37
F7 P08709 2/20 0.36
F3 P13726 2/20 0.36
PRSS2 P07478 1/20 0.36
PRSS3 P35030 1/20 0.36

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
SCHEMBL6565323 0.91 F7 (0.38) ACACBITGB3ITGA2BPOLBHPGD
SCHEMBL6561838 0.89 F10 (0.36) ACACBITGB3ITGA2BF10PRSS1
SCHEMBL7670689 0.87 F10 (0.39) ACACBITGB3ITGA2BF10PRSS1
SCHEMBL6562445 0.86 F10 (0.40) ACACBITGB3ITGA2BF10PRSS1
SCHEMBL6561958 0.86 ACACB (0.49) ACACBHPGDF10PRSS1F2
SCHEMBL6565351 0.85 F10 (0.44) ACACBF10PRSS1F2F7
SCHEMBL6561849 0.83 F10 (0.37) ACACBITGB3ITGA2BHPGDF10
SCHEMBL6563220 0.83 HPGD (0.44) ACACBHPGDF10PRSS1
SCHEMBL6563597 0.83 F10 (0.38) ACACBITGB3ITGA2BF10PRSS1
SCHEMBL6563675 0.81 F10 (0.47) ACACBITGB3ITGA2BHPGDF10

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