SCHEMBL307487

SCHEMBL307487

C[C@H](N)c1ccc(C(C)(C)C#N)cc1

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PDE2A O00408 1/20 0.53
ADRB2 P07550 1/20 0.43
SCN10A Q9Y5Y9 1/20 0.41
ROCK2 O75116 2/20 0.33
ROCK1 Q13464 2/20 0.33
PIK3CA P42336 2/20 0.32
MTOR P42345 2/20 0.32
DHODH Q02127 1/20 0.32
RORC P51449 1/20 0.31
SYK P43405 1/20 0.31
KIF11 P52732 1/20 0.31
ESR1 P03372 1/20 0.30
ESR2 Q92731 1/20 0.30

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
SCHEMBL307431 1.00 PDE2A (0.53) PDE2AADRB2SCN10AROCK2ROCK1
SCHEMBL10110106 1.00 PDE2A (0.53) PDE2AADRB2SCN10AROCK2ROCK1
Hydrochloric Acid SCHEMBL27775825 0.98 PDE2A (0.52) PDE2AADRB2SCN10AROCK2ROCK1
Hydrochloric Acid SCHEMBL306722 0.98 PDE2A (0.52) PDE2AADRB2SCN10AROCK2ROCK1
SCHEMBL12026568 0.83 CYP2D6 (0.42) PDE2ASCN10ARORCSYKKIF11
SCHEMBL6563317 0.80 KIF11 (0.41) SCN10AROCK2ROCK1PIK3CAMTOR
SCHEMBL16374760 0.77 SCN10A (0.35) PDE2ASCN10ARORC
SCHEMBL24209319 0.76 PDE2A (0.63) PDE2AADRB2KIF11
SCHEMBL9984888 0.76 PDE2A (0.63) PDE2AADRB2KIF11
SCHEMBL2693433 0.76 PDE2A (0.63) PDE2AADRB2KIF11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020142842-A1 CRYSTALLINE FORMS OF (S)-2-(7-CYANO-1H-BENZIMIDAZOL-1 YL)- N-{1-[4-(1-CYANO-1-METHYLETHYL)PHENYL]ETHYL}ACETAMIDE NEOMED INSTITUTE - INSTITUT NEOMED (CA) 2020-07-16 WO disclosed
EP-2051967-B1 BENZIMIDAZOLE DERIVATIVES USEFUL IN TREATMENT OF VALLINOID RECEPTOR TRPV1 RELATED DISORDERS NEOMED INST (CA) 2014-12-31 EP disclosed
EP-2051967-B1 BENZIMIDAZOLE DERIVATIVES USEFUL IN TREATMENT OF VALLINOID RECEPTOR TRPV1 RELATED DISORDERS NEOMED INST (CA) 2014-12-31 EP disclosed
US-8093402-B2 Benzimidazole derivatives ASTRAZENECA AB (SE) 2012-01-10 US disclosed
US-8093402-B2 Benzimidazole derivatives ASTRAZENECA AB (SE) 2012-01-10 US disclosed
US-8093402-B2 Benzimidazole derivatives ASTRAZENECA AB (SE) 2012-01-10 US disclosed
US-20110137045-A1 BENZIMIDAZOLE DERIVATIVES ASTRAZENECA AB (SE) 2011-06-09 US disclosed
US-20110137045-A1 BENZIMIDAZOLE DERIVATIVES ASTRAZENECA AB (SE) 2011-06-09 US disclosed
US-20110137045-A1 BENZIMIDAZOLE DERIVATIVES ASTRAZENECA AB (SE) 2011-06-09 US disclosed
US-7906654-B2 (S)(-)-2-(7-chloro-6-fluoro-1H-benzimidazol-1-yl)-N-{1-[4-(1-cyano-1-methylethyl)phenyl]ethyl}acetamide; treatment of pain; vanilloid receptor inhibitor; Antagonists maintain analgesic properties, but avoid pungency and neurotoxicity side effects of agonists ASTRAZENECA AB (SE) 2011-03-15 US disclosed
US-7906654-B2 (S)(-)-2-(7-chloro-6-fluoro-1H-benzimidazol-1-yl)-N-{1-[4-(1-cyano-1-methylethyl)phenyl]ethyl}acetamide; treatment of pain; vanilloid receptor inhibitor; Antagonists maintain analgesic properties, but avoid pungency and neurotoxicity side effects of agonists ASTRAZENECA AB (SE) 2011-03-15 US disclosed
US-7906654-B2 (S)(-)-2-(7-chloro-6-fluoro-1H-benzimidazol-1-yl)-N-{1-[4-(1-cyano-1-methylethyl)phenyl]ethyl}acetamide; treatment of pain; vanilloid receptor inhibitor; Antagonists maintain analgesic properties, but avoid pungency and neurotoxicity side effects of agonists ASTRAZENECA AB (SE) 2011-03-15 US disclosed
CN-101792436-A Benzimidazole derivatives used in the treatment of diseases associated with vanilloid receptor 1 ASTRAZENECA R & D SODERTALJE 2010-08-04 CN disclosed
CN-101522637-A Benzimidazole derivatives useful for the treatment of vanilloid receptor 1-related disorders ASTRAZENECA AB (SE) 2009-09-02 CN disclosed
US-20080221188-A1 New Benzimidazole Derivatives ASTRAZENECA R&D SODERTALJE (SE) 2008-09-11 US disclosed
US-20080221188-A1 New Benzimidazole Derivatives ASTRAZENECA R&D SODERTALJE (SE) 2008-09-11 US disclosed
US-20080221188-A1 New Benzimidazole Derivatives ASTRAZENECA R&D SODERTALJE (SE) 2008-09-11 US disclosed
WO-2008018827-A1 BENZIMIDAZOLE DERIVATIVES USEFUL IN TREATMENT OF VALLINOID RECEPTOR TRPV1 RELATED DISORDERS ASTRAZENECA AB (SE) 2008-02-14 WO 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-20080221188-A1 New Benzimidazole Derivatives OPRD1, OPRK1, SDHA PDE2A 714/4885ADRB2 310/4885SCN10A 203/4885
US-20110137045-A1 BENZIMIDAZOLE DERIVATIVES OPRD1, OPRK1, SDHA PDE2A 665/4885ADRB2 272/4885SCN10A 259/4885

“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.