SCHEMBL54733

SCHEMBL54733

COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21

nearest known ligand 0.81

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NR1I2 O75469 10/20 0.81
KCNH2 Q12809 7/20 0.81
CYP3A4 P08684 3/20 0.81
SCN5A Q14524 2/20 0.81
CYP2C9 P11712 1/20 0.75
CYP2C19 P33261 1/20 0.75
SCN9A Q15858 3/20 0.42

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
SCHEMBL54387 1.00 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL13936745 1.00 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL3896415 1.00 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL13936743 1.00 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL12809645 0.94 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL54385 0.94 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL825187 0.94 NR1I2 (0.72) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL825138 0.94 NR1I2 (0.74) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL13936748 0.94 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9
SCHEMBL13846645 0.94 NR1I2 (0.81) NR1I2KCNH2CYP3A4SCN5ACYP2C9

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 60 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9556204-B2 Methods and intermediates for the preparation of (4bS,5aR)-12-cyclohexyl-N-(N,N-dimethylsulfamoyl)-3-methoxy-5a-((1R,5S)-3-methyl-3,8-diazabicyclo [3.2.1]octane-8-carbonyl)-4b,5,5a,6-tetrahydrobenzo [3,4]cyclopropa[5,6]azepino[1,2-A]indole-9-carboxamide BRISTOL-MYERS SQUIBB COMPANY (US) 2017-01-31 US disclosed
EP-3091022-A2 METHODS AND INTERMEDIATES FOR THE PREPARATION OF (4BS,5AR)-12-CYCLOHEXYL-N-(N,N-DIMETHYLSULFAMOYL)-3- METHOXY-5A-((1R,5S)-3-METHYL-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBONYL)-4B,5,5A,6-TETRAHYDROBENZO [3,4]CYCLOPROPA[5,6]AZEPINO[1,2-A]INDOLE-9-CARBOXAMIDE Bristol-Myers Squibb Holdings Ireland (CH) 2016-11-09 EP disclosed
EP-2875030-B1 METHODS AND INTERMEDIATES FOR THE PREPARATION OF (4BS,5AR)-12-CYCLOHEXYL-N-(N,N-DIMETHYLSULFAMOYL)-3- METHOXY-5A-((1R,5S)-3-METHYL-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBONYL)-4B,5,5A,6-TETRAHYDROBENZO [3,4]CYCLOPROPA[5,6]AZEPINO[1,2-A]INDOLE-9-CARBOXAMIDE BRISTOL MYERS SQUIBB HOLDINGS IRELAND (CH) 2016-10-26 EP disclosed
US-20150133654-A1 NOVEL METHODS AND INTERMEDIATES FOR THE PREPARATION OF (4bS,5aR)-12-CYCLOHEXYL-N-(N,N-DIMETHYLSULFAMOYL)-3-METHOXY-5a-((1R,5S)-3-METHYL-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBONYL)-4b,5,5a,6-TETRAHYDROBENZO [3,4]CYCLOPROPA[5,6]AZEPINO[1,2-A]INDOLE-9-CARBOXAMIDE BRISTOL-MYERS SQUIBB COMPANY 2015-05-14 US disclosed
US-20140186299-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL MYERS SQUIBB CO (US) 2014-07-03 US disclosed
US-20140186299-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL MYERS SQUIBB CO (US) 2014-07-03 US disclosed
US-20140045816-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL MYERS SQUIBB CO (US) 2014-02-13 US disclosed
US-20140045816-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL MYERS SQUIBB CO (US) 2014-02-13 US disclosed
EP-2114947-B1 INDOLOBENZAZEPINE DERIVATIVES FOR THE TREATMENT OF HEPATITIS C BRISTOL MYERS SQUIBB CO (US) 2014-01-08 EP disclosed
US-20130171098-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL MYERS SQUIBB CO (US) 2013-07-04 US disclosed
US-20080227769-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2008-09-18 US disclosed
US-20080227769-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2008-09-18 US disclosed
US-20080188458-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2008-08-07 US disclosed
US-20080188458-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2008-08-07 US disclosed
US-20080188458-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2008-08-07 US disclosed
US-20080146537-A1 3,8-Diazabicyclo[3.2.1]octane-3-carboxylic acid, 8-[[8-cyclohexyl-5-[[[(dimethylamino)sulfonyl]amino]carbonyl]-1,12b-dihydro-11-methoxycycloprop[d]indolo[2,1-a][2]benzazepin-1a(2H)-yl]carbonyl]-, phenylmethyl ester; RNA polymerase inhibitor; liver disease, including cirrhosis and hepatocellular carcinoma BRISTOL-MYERS SQUIBB COMPANY 2008-06-19 US disclosed
US-20080146537-A1 3,8-Diazabicyclo[3.2.1]octane-3-carboxylic acid, 8-[[8-cyclohexyl-5-[[[(dimethylamino)sulfonyl]amino]carbonyl]-1,12b-dihydro-11-methoxycycloprop[d]indolo[2,1-a][2]benzazepin-1a(2H)-yl]carbonyl]-, phenylmethyl ester; RNA polymerase inhibitor; liver disease, including cirrhosis and hepatocellular carcinoma BRISTOL-MYERS SQUIBB COMPANY 2008-06-19 US disclosed
WO-2007136982-A1 CYCLOPROPYL FUSED INDOLOBENZAZEPINE HCV NS5B INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-11-29 WO disclosed
US-20070270405-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-11-22 US disclosed
US-20070270405-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-11-22 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (8 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070270405-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors HAVCR2, ZC3HAV1, HCCS NR1I2 298/4885KCNH2 2019/4885CYP3A4 54/4885
US-20080188458-A1 Compounds for the Treatment of Hepatitis C HAVCR2, HCCS, SLC10A1 NR1I2 189/4885KCNH2 3808/4885CYP3A4 214/4885
US-20140045816-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors HAVCR2, ZC3HAV1, HCCS NR1I2 298/4885KCNH2 2019/4885CYP3A4 54/4885
US-20080227769-A1 Compounds for the Treatment of Hepatitis C SLC10A1, HAVCR2, NR1H4 NR1I2 175/4885KCNH2 3045/4885CYP3A4 165/4885
US-20080146537-A1 3,8-Diazabicyclo[3.2.1]octane-3-carboxylic acid, 8-[[8-cyclohexyl-5-[[[(dimethylamino)sulfonyl]amino]carbonyl]-1,12b-dihydro-11-methoxycycloprop[d]indolo[2,1-a][2]benzazepin-1a(2H)-yl]carbonyl]-, phenylmethyl ester; RNA polymerase inhibitor; liver disease, including cirrhosis and hepatocellular carcinoma ZC3HAV1, ODC1, MED1 NR1I2 343/4885KCNH2 1814/4885CYP3A4 2107/4885
US-20150133654-A1 NOVEL METHODS AND INTERMEDIATES FOR THE PREPARATION OF (4bS,5aR)-12-CYCLOHEXYL-N-(N,N-DIMETHYLSULFAMOYL)-3-METHOXY-5a-((1R,5S)-3-METHYL-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBONYL)-4b,5,5a,6-TETRAHYDROBENZO [3,4]CYCLOPROPA[5,6]AZEPINO[1,2-A]INDOLE-9-CARBOXAMIDE HTR3C, HTR2C, HTR1B NR1I2 1134/4885KCNH2 200/4885CYP3A4 46/4885
US-20140186299-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors HAVCR2, ZC3HAV1, HCCS NR1I2 298/4885KCNH2 2019/4885CYP3A4 54/4885
US-20130171098-A1 Cyclopropyl Fused Indolobenzazepine HCV NS5B Inhibitors HAVCR2, ZC3HAV1, HCCS NR1I2 298/4885KCNH2 2019/4885CYP3A4 54/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.