SCHEMBL170124

SCHEMBL170124

CCS(=O)(=O)c1cc(C#N)ccc1C1CCCCO1

nearest known ligand 0.38

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ELANE P08246 12/20 0.38
HCRTR2 O43614 1/20 0.37
MCOLN3 Q8TDD5 1/20 0.37
POLB P06746 1/20 0.37
EPAS1 Q99814 1/20 0.35
TRPV4 Q9HBA0 1/20 0.34
DRD2 P14416 1/20 0.34
DRD3 P35462 1/20 0.34
SCN9A Q15858 1/20 0.34
SLC6A4 P31645 1/20 0.34

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
SCHEMBL123911 0.84 ELANE (0.40) ELANETRPV4SLC6A4
SCHEMBL172209 0.81 HTR6 (0.41) HCRTR2MCOLN3POLBSCN9A
SCHEMBL124314 0.71 ELANE (0.42) ELANEEPAS1
SCHEMBL172154 0.70 HCRTR2 (0.36) HCRTR2POLB
SCHEMBL4697009 0.69 DRD2 (0.50) POLBDRD2DRD3
SCHEMBL171759 0.68 MAOA (0.41) HCRTR2POLBDRD2DRD3SCN9A
SCHEMBL9906430 0.68 KCNH2 (0.46)
SCHEMBL15932447 0.68 TRPV4 (0.45) ELANETRPV4
SCHEMBL123160 0.68 GRIA4 (0.35) ELANEMCOLN3POLB
SCHEMBL20997500 0.67 TRPV4 (0.44) POLBTRPV4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2234985-B1 4-(4-CYANO-2-THIOARYL)DIHYDROPYRIMIDINONES AND USE THEREOF Bayer Pharma AG (DE) 2012-03-07 EP disclosed