SCHEMBL7669697

SCHEMBL7669697

N=C(N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2N)cc1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPK13 O15264 3/20 0.40
MAPK12 P53778 3/20 0.40
MAPK11 Q15759 3/20 0.40
MAPK14 Q16539 3/20 0.40
MAPK1 P28482 1/20 0.38
PRSS1 P07477 7/20 0.38
ALDH1A1 P00352 2/20 0.38
HPGD P15428 2/20 0.38
RAB9A P51151 1/20 0.38
F2 P00734 2/20 0.37
PRSS2 P07478 2/20 0.37
PRSS3 P35030 2/20 0.37
TMPRSS6 Q8IU80 2/20 0.37
ST14 Q9Y5Y6 2/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
LMNA P02545 1/20 0.37
ITGB3 P05106 1/20 0.37
ITGA2B P08514 1/20 0.37

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
SCHEMBL6561921 0.91 MAPK13 (0.45) MAPK13MAPK12MAPK11MAPK14MAPK1
SCHEMBL7678092 0.89 F2 (0.40) MAPK13MAPK12MAPK11MAPK14PRSS1
SCHEMBL6565262 0.85 ALDH1A1 (0.45) PRSS1ALDH1A1HPGDRAB9AF2
SCHEMBL6563625 0.83 PRSS1 (0.43) MAPK13MAPK12MAPK11MAPK14PRSS1
SCHEMBL6561914 0.78 GRM5 (0.43) PRSS1ALDH1A1HPGDRAB9AF2
SCHEMBL7675043 0.77 F7 (0.42) PRSS1F2PRSS2PRSS3TMPRSS6
SCHEMBL6563277 0.77 F2 (0.41) MAPK13MAPK12MAPK11MAPK14PRSS1
SCHEMBL7673754 0.76 NQO2 (0.41) PRSS1ALDH1A1HPGDF2PRSS2
SCHEMBL6565690 0.74 PLAU (0.54) PRSS1RAB9AF2PRSS2PRSS3
SCHEMBL6565256 0.74 AKR1C3 (0.44) PRSS1ALDH1A1F2PRSS2PRSS3

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed
EP-1140802-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM KG (DE) 2001-10-10 EP disclosed
WO-2000035859-A1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-06-22 WO disclosed