SCHEMBL6563261

SCHEMBL6563261

CC1CCCN1C(=O)c1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1CO

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 1/20 0.38
F2 P00734 5/20 0.37
GAA P10253 3/20 0.37
HPGD P15428 2/20 0.37
F10 P00742 2/20 0.37
PRSS1 P07477 1/20 0.37
NAMPT P43490 2/20 0.36
ALDH1A1 P00352 2/20 0.36
F7 P08709 2/20 0.35
F3 P13726 2/20 0.35
HTT P42858 1/20 0.35
HRH3 Q9Y5N1 2/20 0.35
CA12 O43570 1/20 0.34
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
CA7 P43166 1/20 0.34
CA9 Q16790 1/20 0.34
CA14 Q9ULX7 1/20 0.34
MAPT P10636 1/20 0.34
GRM5 P41594 1/20 0.33

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
SCHEMBL6565512 0.91 GAA (0.40) HSD11B1F2GAAHPGDF10
SCHEMBL7669679 0.88 F2 (0.37) HSD11B1F2GAAHPGDF10
SCHEMBL6561970 0.86 GAA (0.49) HSD11B1F2GAAHPGDNAMPT
SCHEMBL6561835 0.85 PTPN11 (0.35) HSD11B1GAAHPGDNAMPTALDH1A1
SCHEMBL7671224 0.85 PRSS1 (0.35) HSD11B1F2GAAHPGDF10
SCHEMBL7804851 0.83 HRH3 (0.36) HSD11B1HRH3
SCHEMBL6563410 0.81 GAA (0.40) HSD11B1F2GAAHPGDF10
SCHEMBL6563696 0.80 HPGD (0.37) HSD11B1GAAHPGDNAMPTALDH1A1
SCHEMBL6565424 0.79 ITGB3 (0.42) HSD11B1F2PRSS1
SCHEMBL6565356 0.79 GAA (0.42) HSD11B1F2GAAHPGDF10

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