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Sugi Predict / Compounds / SCHEMBL13790972

SCHEMBL13790972

SCHEMBL13790972

COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC[C@@H]1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21

nearest known ligand 0.70

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 7/20 0.70
▸ NR1I2 O75469 9/20 0.66
▸ CYP3A4 P08684 3/20 0.65
▸ SCN5A Q14524 2/20 0.65
▸ CYP2C9 P11712 1/20 0.61
▸ CYP2C19 P33261 1/20 0.61
▸ SCN9A Q15858 4/20 0.38

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
SCHEMBL3930441 1.00 KCNH2 (0.70) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL14074332 0.98 KCNH2 (0.73) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL14074197 0.98 KCNH2 (0.73) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL3926718 0.97 KCNH2 (0.72) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL13791696 0.95 KCNH2 (0.78) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL13803871 0.95 KCNH2 (0.78) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL3932494 0.95 KCNH2 (0.78) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL13790950 0.94 KCNH2 (0.67) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL13791032 0.92 KCNH2 (0.83) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL3918552 0.92 KCNH2 (0.83) KCNH2NR1I2CYP3A4SCN5ACYP2C9

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-7541353-B2 Compounds for the treatment of hepatitis C BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-02 — — US disclosed