SCHEMBL6563773

SCHEMBL6563773

Cn1ccnc1C(=O)c1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
LDHA P00338 9/20 0.42
LDHB P07195 9/20 0.42
HTT P42858 2/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
GAA P10253 1/20 0.40
MAPT P10636 1/20 0.40
KMT2A Q03164 1/20 0.40
KLK1 P06870 2/20 0.36
KLK5 Q9Y337 2/20 0.36
PRSS1 P07477 3/20 0.36
SMN1; SMN2 Q16637 1/20 0.35
F2 P00734 1/20 0.35
PRSS2 P07478 1/20 0.35
PRSS3 P35030 1/20 0.35
TMPRSS6 Q8IU80 1/20 0.35
ST14 Q9Y5Y6 1/20 0.35

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
SCHEMBL6563630 0.88 LMNA (0.37) LDHALDHBHTTALDH1A1LMNA
SCHEMBL6562338 0.87 GAA (0.47) LDHALDHBHTTALDH1A1LMNA
SCHEMBL7677130 0.81 PRSS1 (0.41) KMT2AKLK1KLK5PRSS1F2
SCHEMBL7670696 0.79 KMT2A (0.44) KMT2AKLK1KLK5PRSS1SMN1; SMN2
SCHEMBL7670899 0.79 PRSS1 (0.43) ALDH1A1LMNAPRSS1F2PRSS2
SCHEMBL6563625 0.79 PRSS1 (0.43) ALDH1A1LMNAPRSS1F2PRSS2
SCHEMBL7678064 0.78 KLK1 (0.49) KLK1KLK5PRSS1F2PRSS2
SCHEMBL7674188 0.78 EGLN1 (0.44) LMNAKLK1KLK5PRSS1F2
SCHEMBL7676492 0.77 CCNA2 (0.41) ALDH1A1MAPTPRSS1SMN1; SMN2F2
SCHEMBL6565363 0.75 GAA (0.41) LDHALDHBHTTALDH1A1LMNA

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