SCHEMBL896062

SCHEMBL896062

O=C(Nc1ccc2[nH]c(-c3ccc(N(C(=O)C4CCCN4)C(=O)[C@@H](Cc4ccccc4)c4ccccc4)cc3)cc2c1)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)c1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2 P00734 3/20 0.43
KCNH2 Q12809 1/20 0.38
HCRTR1 O43613 3/20 0.36
HCRTR2 O43614 3/20 0.36
CYP3A4 P08684 5/20 0.36
CYP2C9 P11712 5/20 0.36
CYP2C19 P33261 5/20 0.36
CYP2D6 P10635 2/20 0.36
CYP1A2 P05177 2/20 0.36
USP2 O75604 1/20 0.35
ALDH1A1 P00352 2/20 0.35
TSHR P16473 1/20 0.35
STAT6 P42226 1/20 0.35
PRSS1 P07477 1/20 0.33
PRSS2 P07478 1/20 0.33
PRSS3 P35030 1/20 0.33
SLC2A1 P11166 1/20 0.33
CHRM1 P11229 1/20 0.33
ITGB3 P05106 1/20 0.33
ITGA2B P08514 1/20 0.33

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
SCHEMBL474646 0.86 F2 (0.53) F2KCNH2HCRTR1HCRTR2CYP3A4
SCHEMBL896061 0.86 F2 (0.53) F2KCNH2HCRTR1HCRTR2CYP3A4
SCHEMBL896081 0.85 KCNH2 (0.39) KCNH2HCRTR1HCRTR2CYP3A4CYP2C9
SCHEMBL895147 0.84 KCNH2 (0.37) KCNH2HCRTR1HCRTR2CYP3A4CYP2C9
SCHEMBL17044980 0.81 PSMB8 (0.36) KCNH2HCRTR1HCRTR2CYP3A4CYP2C9
SCHEMBL22352220 0.80 F2 (0.43) F2KCNH2HCRTR1HCRTR2CYP3A4
SCHEMBL20966517 0.79 F2 (0.42) F2KCNH2HCRTR1HCRTR2CYP3A4
SCHEMBL895420 0.79 KCNH2 (0.38) KCNH2CYP3A4CYP2C9CYP2C19CYP2D6
SCHEMBL16309237 0.74 KCNH2 (0.53) KCNH2HCRTR1HCRTR2CYP3A4CYP2C9
SCHEMBL13191112 0.74 KCNH2 (0.46) F2KCNH2HCRTR1HCRTR2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150246917-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION MERCK SHARP & DOHME CORP. (US) 2015-09-03 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 (2 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-20120083483-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 F2 3782/4885KCNH2 4621/4885HCRTR1 4044/4885
US-20150246917-A1 INHIBITORS OF HEPATITIS C VIRUS REPLICATION HAVCR2, HCCS, EIF2AK2 F2 3782/4885KCNH2 4621/4885HCRTR1 4044/4885

“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.