SCHEMBL6565523

SCHEMBL6565523

CCOC(=O)CCC1CCCN1C(=O)c1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1C

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 6/20 0.38
ITGA2B P08514 6/20 0.38
PRSS1 P07477 4/20 0.36
PRSS2 P07478 2/20 0.36
PRSS3 P35030 2/20 0.36
PLG P00747 1/20 0.36
ST14 Q9Y5Y6 1/20 0.36
F2 P00734 6/20 0.35
F10 P00742 4/20 0.35
ALDH1A1 P00352 1/20 0.34
HSD11B1 P28845 1/20 0.34
GAA P10253 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
HCRTR1 O43613 2/20 0.33
HCRTR2 O43614 2/20 0.33
TP53 P04637 1/20 0.33
NQO2 P16083 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
SCHEMBL6561984 0.92 MEN1 (0.40) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6564957 0.90 F2 (0.38) ITGB3ITGA2BPRSS1F2F10
SCHEMBL6565372 0.89 ITGB3 (0.38) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6563364 0.88 ITGB3 (0.36) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6565424 0.85 ITGB3 (0.42) ITGB3ITGA2BPRSS1F2HSD11B1
SCHEMBL6565845 0.83 F2 (0.36) ITGB3ITGA2BPRSS1F2F10
SCHEMBL6565512 0.83 GAA (0.40) PRSS1F2F10ALDH1A1HSD11B1
SCHEMBL6565376 0.82 PRSS1 (0.35) ITGB3ITGA2BPRSS1PRSS2PRSS3
SCHEMBL6562329 0.81 F2 (0.37) ITGB3ITGA2BPRSS1F2F10
SCHEMBL7806157 0.80 MEN1 (0.38) ITGB3ITGA2BF2F10ALDH1A1

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