SCHEMBL86128

SCHEMBL86128

COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2CC2(C(=O)O)CC2)cc1

nearest known ligand 0.56

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 11/20 0.56
KCNH2 Q12809 7/20 0.49
SCN5A Q14524 5/20 0.47
NR1I2 O75469 2/20 0.43
CYP3A4 P08684 2/20 0.43

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
SCHEMBL10082241 0.94 SCN9A (0.56) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL12053944 0.92 SCN9A (0.54) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL12052753 0.92 SCN9A (0.54) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL5048729 0.92 SCN9A (0.46) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL5049349 0.92 SCN9A (0.46) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL84875 0.91 SCN9A (0.45) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL10082380 0.90 KCNH2 (0.52) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL848226 0.90 KCNH2 (0.52) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL14154326 0.90 SCN9A (0.53) SCN9AKCNH2SCN5ANR1I2CYP3A4
SCHEMBL5048310 0.90 SCN9A (0.44) SCN9AKCNH2SCN5ANR1I2CYP3A4

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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120115847-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2012-05-10 US disclosed
US-8129367-B2 Compounds for the treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 US disclosed
US-7547690-B2 Compounds for the treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-16 US disclosed
US-20090130057-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2009-05-21 US disclosed
US-7521443-B2 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 (US) 2009-04-21 US disclosed
US-20080227769-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2008-09-18 US disclosed
WO-2008111978-A1 CYCLOPROPYL FUSED INDOLOBENZAZEPINE HCV NS5B INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-09-18 WO 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

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

For each of this compound's patents that has machine-readable text (4 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-20120115847-A1 Compounds for the Treatment of Hepatitis C HAVCR2, HCCS, SLC10A1 SCN9A 4595/4885KCNH2 3808/4885SCN5A 4311/4885
US-20080227769-A1 Compounds for the Treatment of Hepatitis C SLC10A1, HAVCR2, NR1H4 SCN9A 3775/4885KCNH2 3045/4885SCN5A 2961/4885
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 SCN9A 3924/4885KCNH2 1814/4885SCN5A 4117/4885
US-20090130057-A1 Compounds for the Treatment of Hepatitis C HAVCR2, HCCS, SLC10A1 SCN9A 4595/4885KCNH2 3808/4885SCN5A 4311/4885

“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.