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Sugi Predict / Compounds / SCHEMBL16619571

SCHEMBL16619571

SCHEMBL16619571

COc1cc2c(Nc3ccccc3C(C)(C)C)c([N+](=O)[O-])cnc2cc1-c1c(C)noc1C

nearest known ligand 0.72

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 14/20 0.72
▸ CYP2C9 P11712 14/20 0.72
▸ BRD4 O60885 12/20 0.56
▸ BRD2 P25440 11/20 0.56
▸ BRD3 Q15059 11/20 0.56
▸ CYP2C19 P33261 1/20 0.52
▸ PDE4B Q07343 1/20 0.52

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
SCHEMBL16619098 0.91 CYP3A4 (0.60) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL16618868 0.89 BRD4 (0.71) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL16618838 0.87 CYP3A4 (0.55) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL16619446 0.86 CYP3A4 (0.78) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL16619069 0.85 CYP3A4 (0.54) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL12168795 0.85 CYP3A4 (0.86) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL1908339 0.84 BRD4 (0.71) CYP3A4CYP2C9BRD4BRD2BRD3
Hydrochloric Acid SCHEMBL1908118 0.84 CYP3A4 (0.85) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL11909203 0.84 BRD4 (0.55) CYP3A4CYP2C9BRD4BRD2BRD3
SCHEMBL16619338 0.84 BRD4 (0.55) CYP3A4CYP2C9BRD4BRD2BRD3

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-2015049629-A1 IMIDAZOQUINOLINE COMPOUNDS AS BROMODOMAIN INHIBITORS Piramal Enterprises Limited (IN) 2015-04-09 — — WO disclosed