SCHEMBL3246752

SCHEMBL3246752

COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCCO)C2CCNCC2)c1

nearest known ligand 0.64

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 19/20 0.64
ROCK1 Q13464 5/20 0.55
CDC42BPA Q5VT25 4/20 0.55
CYP2C9 P11712 2/20 0.51
CYP3A4 P08684 1/20 0.51
CYP2D6 P10635 1/20 0.51

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
SCHEMBL3242236 0.97 ROCK2 (0.66) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3246057 0.96 ROCK2 (0.60) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3234332 0.93 ROCK2 (0.62) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3251451 0.93 ROCK2 (0.66) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3244995 0.90 ROCK2 (0.62) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3248086 0.90 ROCK2 (0.68) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3256433 0.88 ROCK2 (0.79) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3241415 0.87 ROCK2 (0.64) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3239471 0.85 ROCK2 (0.72) ROCK2ROCK1CDC42BPACYP2C9CYP3A4
SCHEMBL3249876 0.84 ROCK2 (0.80) ROCK2ROCK1CDC42BPACYP2C9CYP3A4

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
WO-2010036316-A1 UREA AND CARBAMATE COMPOUNDS AND ANALOGS AS KINASE INHIBITORS FENG YANGBO (US) 2010-04-01 WO claimed