SCHEMBL12798936

SCHEMBL12798936

c1cc2nc([C@@H]3CCCN3)[nH]c2cc1-c1ccc(-c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)o1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SCN10A Q9Y5Y9 1/20 0.60
▸ PARP1 P09874 5/20 0.41
▸ CDC7 O00311 4/20 0.39
▸ PIM1 P11309 4/20 0.39
▸ CSNK2B P67870 4/20 0.39
▸ CSNK2A1 P68400 4/20 0.39
▸ CIT O14578 1/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ CSNK2A2 P19784 1/20 0.39
▸ GSK3B P49841 1/20 0.39
▸ DYRK1A Q13627 1/20 0.39
▸ CSNK2A3 Q8NEV1 1/20 0.39
▸ TAOK3 Q9H2K8 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ AAK1 Q2M2I8 1/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ GFER P55789 1/20 0.39
▸ USP30 Q70CQ3 1/20 0.38

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
SCHEMBL12053448 0.88 SCN10A (0.67) SCN10APARP1NPC1RAB9AAAK1
SCHEMBL1293368 0.85 SCN10A (0.64) SCN10APARP1NPC1RAB9AAAK1
SCHEMBL1293364 0.85 SCN10A (0.64) SCN10APARP1NPC1RAB9AAAK1
SCHEMBL16907913 0.85 SCN10A (0.64) SCN10APARP1NPC1RAB9AAAK1
SCHEMBL1293405 0.84 SCN10A (0.63) SCN10APARP1NPC1RAB9AAAK1
SCHEMBL12798837 0.84 SCN10A (0.63) SCN10APARP1CDC7NPC1RAB9A
SCHEMBL1293406 0.84 SCN10A (0.63) SCN10APARP1NPC1RAB9AAAK1
SCHEMBL19385241 0.83 SCN10A (0.62) SCN10APARP1AAK1USP30NPY5R
SCHEMBL19385240 0.83 SCN10A (0.62) SCN10APARP1AAK1USP30NPY5R
SCHEMBL17656211 0.83 SCN10A (0.65) SCN10APARP1CDC7DYRK1ANPC1

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
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 disclosed
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 disclosed
US-20100068176-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-03-18 — — US disclosed
US-20100068176-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-03-18 — — 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 (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 SCN10A 4625/4885PARP1 3489/4885CDC7 911/4885

“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.

Send feedback