Sugi Predict

Sugi Predict / Compounds / SCHEMBL879043

SCHEMBL879043

SCHEMBL879043

COc1ccc2c(c1)C=C(c1c(C(=O)N3CC(C)OC(C)C3)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 7/20 0.49
▸ NR1I2 O75469 7/20 0.43
▸ CYP3A4 P08684 3/20 0.40
▸ SCN5A Q14524 2/20 0.40
▸ SCN9A Q15858 6/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37

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
SCHEMBL840865 1.00 KCNH2 (0.49) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL10272268 0.94 KCNH2 (0.51) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL13258714 0.94 KCNH2 (0.51) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL840789 0.94 KCNH2 (0.51) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL841293 0.93 NR1I2 (0.51) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL878856 0.93 NR1I2 (0.51) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL842095 0.90 KCNH2 (0.49) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL10272117 0.90 KCNH2 (0.49) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL862965 0.90 KCNH2 (0.52) KCNH2NR1I2CYP3A4SCN5ASCN9A
SCHEMBL862951 0.90 KCNH2 (0.52) KCNH2NR1I2CYP3A4SCN5ASCN9A

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-2010093359-A1 COMPOUNDS FOR THE TREATMENT OF HEPATITIS C BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-19 — — WO disclosed