SCHEMBL2778655

SCHEMBL2778655

O=C(c1cccnc1)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)c5cccnc5)nc4c3)ccc2[nH]1

nearest known ligand 0.44

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 14/20 0.44
HCRTR2 O43614 14/20 0.44
PRCP P42785 2/20 0.44
GRM5 P41594 1/20 0.43
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
HTR2B P41595 1/20 0.41

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
SCHEMBL3260676 1.00 HCRTR1 (0.44) HCRTR1HCRTR2PRCPGRM5KDM4E
SCHEMBL2777098 0.93 HCRTR1 (0.45) HCRTR1HCRTR2
SCHEMBL2776668 0.88 PRCP (0.41) HCRTR1HCRTR2PRCPHTR2B
SCHEMBL2778773 0.86 HCRTR1 (0.51) HCRTR1HCRTR2
SCHEMBL1836139 0.86 HCRTR1 (0.51) HCRTR1HCRTR2
SCHEMBL2777502 0.85 PRCP (0.46) PRCP
SCHEMBL9605169 0.83 USP30 (0.51) HCRTR1HCRTR2HTR2B
SCHEMBL2779204 0.83 HCRTR1 (0.50) HCRTR1HCRTR2
SCHEMBL2775522 0.82 HCRTR1 (0.43) HCRTR1HCRTR2
SCHEMBL2777787 0.82 HCRTR1 (0.46) HCRTR1HCRTR2PRCP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2318376-B1 BI-1H-BENZIMIDAZOLES AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-07-29 EP claimed
US-7906655-B2 5,5'-(1,2-ethynediyl)bis(2-((2S)-1-((2R)-2-phenylpropanoyl)-2-pyrrolidinyl)-1H-benzimidazole); inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-15 US claimed
US-20100068176-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-03-18 US claimed
EP-2318376-B1 BI-1H-BENZIMIDAZOLES AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-07-29 EP 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 (1 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-20100068176-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, PYGL, HCCS HCRTR1 4453/4885HCRTR2 4639/4885PRCP 190/4885

“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.