SCHEMBL6565941

SCHEMBL6565941

N=C(N)c1ccc(NCC#Cc2ccc(C(=O)N3CCC3)cc2)cc1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
F10 P00742 7/20 0.47
PRSS1 P07477 4/20 0.47
ACACB O00763 3/20 0.47
ITGB3 P05106 3/20 0.45
ITGA2B P08514 3/20 0.45
ALDH1A1 P00352 2/20 0.42
HSD17B10 Q99714 1/20 0.42
GRM5 P41594 2/20 0.41
KDM1A O60341 1/20 0.41
HPGD P15428 2/20 0.40
KDM4E B2RXH2 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40

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
SCHEMBL6563675 0.98 F10 (0.47) F10PRSS1ACACBITGB3ITGA2B
SCHEMBL6563450 0.97 F10 (0.48) F10PRSS1ACACBITGB3ITGA2B
SCHEMBL7676583 0.91 GRM5 (0.54) ACACBITGB3ITGA2BGRM5KDM1A
SCHEMBL6565248 0.89 GRM5 (0.56) ITGB3ITGA2BALDH1A1GRM5HPGD
SCHEMBL5885913 0.86 F10 (0.52) F10PRSS1ACACBALDH1A1HPGD
Hydrochloric Acid SCHEMBL5885501 0.85 F10 (0.52) F10PRSS1ACACBALDH1A1HPGD
SCHEMBL6561958 0.85 ACACB (0.49) F10PRSS1ACACBHPGD
SCHEMBL6565351 0.84 F10 (0.44) F10PRSS1ACACB
SCHEMBL6561970 0.83 GAA (0.49) ALDH1A1GRM5HPGD
SCHEMBL6563220 0.82 HPGD (0.44) F10PRSS1ACACBHSD17B10HPGD

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