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SCHEMBL4776313

SCHEMBL4776313

COc1ccc2c(c1)CN(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(=O)O)cc21.COc1ccc2c(c1)CN(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(=O)O)cc21

nearest known ligand 0.53

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 7/20 0.53
▸ NR1I2 O75469 8/20 0.52
▸ CYP3A4 P08684 3/20 0.51
▸ SCN5A Q14524 2/20 0.51
▸ CYP2C9 P11712 1/20 0.47
▸ CYP2C19 P33261 1/20 0.47
▸ SCN9A Q15858 5/20 0.46

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
SCHEMBL474906 1.00 KCNH2 (0.53) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL30065291 0.94 KCNH2 (0.53) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL876909 0.89 NR1I2 (0.63) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL877954 0.87 KCNH2 (0.56) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL895603 0.86 KCNH2 (0.47) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL10283615 0.78 NR1I2 (0.43) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL895975 0.78 PRKCA (0.49) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL14088373 0.78 KCNH2 (0.56) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL14088784 0.78 KCNH2 (0.55) KCNH2NR1I2CYP3A4SCN5ACYP2C9
SCHEMBL12429635 0.78 NR1I2 (0.43) 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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2953462-A2 TETRACYCLIC HETEROCYCLE COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF HEPATITIS C Merck Sharp & Dohme Corp. (US) 2015-12-16 — — EP disclosed
EP-2953461-A1 TETRACYCLIC HETEROCYCLE COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF HEPATITIS C Merck Sharp & Dohme Corp. (US) 2015-12-16 — — EP disclosed
WO-2014123795-A2 TETRACYCLIC HETEROCYCLE COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF HEPATITIS C MERCK SHARP & DOHME CORP. (US) 2014-08-14 — — WO disclosed
WO-2014123794-A1 TETRACYCLIC HETEROCYCLE COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF HEPATITIS C MERCK SHARP & DOHME CORP. (US) 2014-08-14 — — WO disclosed
EP-1913016-A1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-23 — — EP disclosed
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 — — WO disclosed