SCHEMBL6562060

SCHEMBL6562060

Cc1cc(C#CCNc2ccc(C#N)cc2)ccc1C(=O)c1nccs1

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PLA2G7 Q13093 1/20 0.39
LRRK2 Q5S007 1/20 0.36
ADORA2A P29274 1/20 0.36
GRM5 P41594 3/20 0.36
EGLN1 Q9GZT9 4/20 0.35
KDM4E B2RXH2 2/20 0.34
ALDH1A1 P00352 2/20 0.34
KDR P35968 2/20 0.34
LMNA P02545 1/20 0.34
SIRT5 Q9NXA8 1/20 0.33
NOS3 P29474 1/20 0.33
NOS1 P29475 1/20 0.33
NOS2 P35228 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
VNN1 O95497 1/20 0.33
GSK3A P49840 1/20 0.33
GSK3B P49841 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
SCHEMBL6561978 0.88 PLA2G7 (0.39) PLA2G7ADORA2AEGLN1
SCHEMBL7808322 0.81 NPC1 (0.39) LRRK2GRM5EGLN1NOS3NOS1
SCHEMBL6565363 0.80 GAA (0.41) LRRK2EGLN1ALDH1A1LMNASMN1; SMN2
SCHEMBL6563213 0.80 KMT2A (0.39) LRRK2GRM5EGLN1VNN1
SCHEMBL6563293 0.76 CYP19A1 (0.43) LRRK2GRM5ALDH1A1NOS3NOS1
SCHEMBL6563651 0.73 MAPK13 (0.45) EGLN1ALDH1A1SMN1; SMN2GSK3AGSK3B
SCHEMBL6563737 0.71 EGLN1 (0.45) GRM5EGLN1KDM4EALDH1A1LMNA
SCHEMBL6565480 0.70 GSK3B (0.47) ALDH1A1LMNANOS3NOS1NOS2
SCHEMBL6561875 0.70 HPGD (0.47) KDM4EALDH1A1LMNASMN1; SMN2
SCHEMBL6565441 0.69 KMT2A (0.46) GRM5EGLN1KDM4EALDH1A1SMN1; SMN2

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 4 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
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