SCHEMBL2678951

SCHEMBL2678951

CNc1nc(C)nc(N[C@H]2CC[C@@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1.CNc1nc(C)nc(N[C@H]2CC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1

nearest known ligand 0.61

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 19/20 0.61
CYP2C9 P11712 5/20 0.55
CYP3A4 P08684 2/20 0.55
CYP2D6 P10635 1/20 0.55

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
SCHEMBL2676941 0.97 EPHX2 (0.64) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2676942 0.97 EPHX2 (0.64) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2678080 0.97 EPHX2 (0.64) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2678425 0.93 EPHX2 (0.52) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2677015 0.93 EPHX2 (0.52) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2677018 0.93 EPHX2 (0.52) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2676508 0.87 EPHX2 (0.79) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2677761 0.87 EPHX2 (0.79) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL2677763 0.87 EPHX2 (0.79) EPHX2CYP2C9CYP3A4CYP2D6
SCHEMBL5036623 0.87 EPHX2 (0.65) EPHX2CYP2C9CYP3A4CYP2D6

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
US-8173805-B2 sEH inhibitors and their use GlaxoSmithKline, LLC (US) 2012-05-08 US claimed