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Sugi Predict / Compounds / SCHEMBL21768008

SCHEMBL21768008

SCHEMBL21768008

COc1cc(NC(=O)N(Cc2cccc(OC(F)F)c2)C(C)=N)ccc1-c1cn[nH]c1

nearest known ligand 0.59

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ROCK2 O75116 19/20 0.59
▸ ROCK1 Q13464 11/20 0.59
▸ CYP2C9 P11712 3/20 0.51
▸ CDC42BPA Q5VT25 3/20 0.51
▸ CYP3A4 P08684 2/20 0.49
▸ CYP2D6 P10635 2/20 0.49
▸ AAK1 Q2M2I8 1/20 0.49

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
SCHEMBL21768819 0.90 ROCK2 (0.51) ROCK2ROCK1CYP2C9CDC42BPACYP3A4
SCHEMBL21768799 0.89 ROCK2 (0.57) ROCK2ROCK1CYP2C9CDC42BPAAAK1
SCHEMBL21768573 0.87 ROCK2 (0.67) ROCK2ROCK1AAK1
SCHEMBL21768562 0.84 ROCK2 (0.55) ROCK2ROCK1AAK1
SCHEMBL21768021 0.84 ROCK2 (0.59) ROCK2ROCK1CYP2C9CDC42BPACYP3A4
SCHEMBL21767238 0.81 ROCK2 (0.76) ROCK2ROCK1CYP2C9CDC42BPACYP3A4
SCHEMBL21768812 0.80 ROCK2 (0.57) ROCK2ROCK1AAK1
SCHEMBL21768815 0.78 ROCK2 (0.47) ROCK2ROCK1CYP2C9CDC42BPACYP3A4
SCHEMBL21768564 0.76 ROCK2 (0.51) ROCK2ROCK1CYP2C9CDC42BPACYP3A4
SCHEMBL21767997 0.75 ROCK2 (0.62) ROCK2ROCK1CYP2C9CDC42BPACYP3A4

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-3464262-B1 TRIAZOLONES AND TETRAZOLONES AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2020-02-26 — — EP disclosed