SCHEMBL894838

SCHEMBL894838

CN(C)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc([N+]5(C(=O)[C@H](c6ccccc6)N(C)C)CCC[C@H]5C(N)=O)ccc4[nH]3)cc2)[nH]1)c1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.47
OPRM1 P35372 2/20 0.41
OPRD1 P41143 2/20 0.41
NR1I2 O75469 2/20 0.39
CYP3A4 P08684 2/20 0.39
CYP2C9 P11712 2/20 0.39
ABCB11 O95342 1/20 0.39
OPRK1 P41145 1/20 0.39
PRCP P42785 7/20 0.39
HCRTR1 O43613 1/20 0.37
HCRTR2 O43614 1/20 0.37
CYP1A2 P05177 1/20 0.37

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
SCHEMBL16291111 1.00 KCNH2 (0.47) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL894763 1.00 KCNH2 (0.47) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL16290983 1.00 KCNH2 (0.47) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL474853 0.83 KCNH2 (0.57) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL30065257 0.83 KCNH2 (0.57) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL2278915 0.80 PRCP (0.37) KCNH2PRCPHCRTR1HCRTR2
SCHEMBL895098 0.80 KCNH2 (0.41) KCNH2OPRK1PRCPHCRTR1HCRTR2
SCHEMBL10176564 0.80 KCNH2 (0.66) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL15116910 0.79 KCNH2 (0.67) KCNH2OPRM1OPRD1NR1I2CYP3A4
SCHEMBL3419455 0.79 KCNH2 (0.67) KCNH2OPRM1OPRD1NR1I2CYP3A4

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-20120083483-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP (NJ) 2012-04-05 US claimed
US-20220356182-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP. (US) 2022-11-10 US disclosed
US-11053243-B2 Inhibitors of hepatitis C virus replication MERCK SHARP & DOHME CORP. (US) 2021-07-06 US disclosed
US-20200262836-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP. (US) 2020-08-20 US disclosed
US-20190127365-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP. (US) 2019-05-02 US disclosed
US-20170008906-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP. (US) 2017-01-12 US disclosed
US-8871759-B2 Inhibitors of hepatitis C virus replication MERCK SHARP & DOHME CORP. (US) 2014-10-28 US disclosed
US-20120083483-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP (NJ) 2012-04-05 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-20200262836-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 KCNH2 4621/4885OPRM1 3674/4885OPRD1 3803/4885
US-20120083483-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 KCNH2 4621/4885OPRM1 3674/4885OPRD1 3803/4885
US-20170008906-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 KCNH2 4621/4885OPRM1 3674/4885OPRD1 3803/4885
US-11053243-B2 Inhibitors of hepatitis C virus replication HAVCR2, HCCS, EIF2AK2 KCNH2 4621/4885OPRM1 3674/4885OPRD1 3803/4885
US-20190127365-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 KCNH2 4621/4885OPRM1 3674/4885OPRD1 3803/4885
US-20220356182-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 KCNH2 4621/4885OPRM1 3674/4885OPRD1 3803/4885

“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.