SCHEMBL6563750

SCHEMBL6563750

COC(C(=O)O)c1cc(C#CCNc2ccc(C(=N)N)cc2)ccc1C(=O)N1CCCC1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
F10 P00742 11/20 0.39
PRSS1 P07477 6/20 0.39
ACACB O00763 3/20 0.39
F7 P08709 3/20 0.36
F3 P13726 3/20 0.36
F2 P00734 4/20 0.35
PRSS2 P07478 2/20 0.35
PRSS3 P35030 2/20 0.35
HSD11B1 P28845 1/20 0.35
ALDH1A1 P00352 1/20 0.34
RAB9A P51151 1/20 0.34
KDM1A O60341 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
SCHEMBL6563672 0.91 ACACB (0.38) F10PRSS1ACACBF2ALDH1A1
SCHEMBL6563220 0.85 HPGD (0.44) F10PRSS1ACACBHSD11B1
SCHEMBL6561958 0.84 ACACB (0.49) F10PRSS1ACACBF7F3
SCHEMBL6565351 0.83 F10 (0.44) F10PRSS1ACACBF7F3
SCHEMBL6565323 0.81 F7 (0.38) F10PRSS1ACACBF7F3
SCHEMBL6563597 0.81 F10 (0.38) F10PRSS1ACACBF7F3
SCHEMBL6565233 0.80 ACACB (0.39) F10PRSS1ACACBF7F3
SCHEMBL7670689 0.80 F10 (0.39) F10PRSS1ACACBF7F3
SCHEMBL6563675 0.79 F10 (0.47) F10PRSS1ACACBALDH1A1
SCHEMBL6564205 0.79 F10 (0.36) F10PRSS1ACACBF7F3

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