SCHEMBL10177580

SCHEMBL10177580

COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1

nearest known ligand 0.73

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 6/20 0.73
CYP2C9 P11712 4/20 0.73
KCNH2 Q12809 3/20 0.73
NR1I2 O75469 2/20 0.73
ABCB11 O95342 1/20 0.73
OPRK1 P41145 1/20 0.73
CYP1A2 P05177 2/20 0.65
CYP2D6 P10635 1/20 0.64
PRCP P42785 6/20 0.54
OPRM1 P35372 2/20 0.50
OPRD1 P41143 2/20 0.50

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
SCHEMBL17571146 1.00 CYP3A4 (0.73) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10177209 0.99 CYP3A4 (0.71) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL2959577 0.97 CYP3A4 (0.69) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL15477464 0.97 CYP3A4 (0.69) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL19578082 0.97 CYP3A4 (0.68) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL2585347 0.97 CYP3A4 (0.68) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL1747214 0.97 CYP3A4 (0.68) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL15500056 0.96 CYP3A4 (0.67) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL15721205 0.96 CYP3A4 (0.67) CYP3A4CYP2C9KCNH2NR1I2ABCB11
SCHEMBL10178085 0.95 KCNH2 (0.67) CYP3A4CYP2C9KCNH2NR1I2ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9770439-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-09-26 US disclosed
US-20160199355-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL MAYERS SQUIBB COMPANY (US) 2016-07-14 US disclosed
US-20160158200-A1 Combinations of Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2016-06-09 US disclosed
US-9326973-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-05-03 US disclosed
US-20150297568-A1 Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2015-10-22 US disclosed
US-20150023913-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2015-01-22 US disclosed
WO-2015005901-A1 COMBINATIONS OF HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2015-01-15 WO disclosed
WO-2013106520-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-07-18 WO disclosed
US-20130183269-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-07-18 US disclosed
US-20120115855-A1 INHIBITORS OF HCV NS5A PRESIDIO PHARMACEUTICALS, INC. (US) 2012-05-10 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 (6 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-20130183269-A1 Hepatitis C Virus Inhibitors HAVCR2, MAVS, EIF2AK2 CYP3A4 2495/4885CYP2C9 3259/4885KCNH2 4698/4885
US-20160199355-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, MAVS, EIF2AK2 CYP3A4 2495/4885CYP2C9 3259/4885KCNH2 4698/4885
US-20150023913-A1 Hepatitis C Virus Inhibitors HAVCR2, MAVS, EIF2AK2 CYP3A4 2495/4885CYP2C9 3259/4885KCNH2 4698/4885
US-20150297568-A1 Hepatitis C Virus Inhibitors HAVCR2, MAVS, EIF2AK2 CYP3A4 2495/4885CYP2C9 3259/4885KCNH2 4698/4885
US-20160158200-A1 Combinations of Hepatitis C Virus Inhibitors HAVCR2, EIF2AK2, MAVS CYP3A4 3019/4885CYP2C9 4028/4885KCNH2 4804/4885
US-20120115855-A1 INHIBITORS OF HCV NS5A HAVCR2, MAVS, EIF2AK2 CYP3A4 2538/4885CYP2C9 3984/4885KCNH2 4690/4885

“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.