Sugi Predict

Sugi Predict / Compounds / SCHEMBL825122

SCHEMBL825122

SCHEMBL825122

COc1ccc2c(c1)C1CC1(C(=O)N1CC34CNCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21

nearest known ligand 0.75

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 7/20 0.75
▸ NR1I2 O75469 9/20 0.67
▸ CYP3A4 P08684 3/20 0.66
▸ SCN5A Q14524 2/20 0.66
▸ CYP2C9 P11712 1/20 0.58
▸ CYP2C19 P33261 1/20 0.58
▸ SCN9A Q15858 4/20 0.48

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
SCHEMBL825219 0.92 KCNH2 (0.78) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL825039 0.92 NR1I2 (0.79) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL13220523 0.92 KCNH2 (0.63) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL14070640 0.90 KCNH2 (0.80) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL2351075 0.89 KCNH2 (0.82) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL13841836 0.89 KCNH2 (0.77) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL825209 0.89 KCNH2 (0.76) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL2343072 0.89 KCNH2 (0.75) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL4007884 0.89 KCNH2 (0.79) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL4024151 0.88 KCNH2 (0.79) 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-8143244-B2 Cyclopropyl fused indolobenzazepine HCV NS5B inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 — — US disclosed