SCHEMBL327581

SCHEMBL327581

Cc1nc(C)c(-c2ccccc2C)s1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
COMT P21964 8/20 0.46
ALOX5 P09917 1/20 0.43
TRPV4 Q9HBA0 1/20 0.43
CDK4 P11802 2/20 0.42
CDK2 P24941 2/20 0.42
CCNE1 P24864 1/20 0.42
HTT P42858 3/20 0.42
LMNA P02545 2/20 0.42
DCUN1D1 Q96GG9 2/20 0.42
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
POLB P06746 1/20 0.41
CASP3 P42574 1/20 0.41
SENP7 Q9BQF6 1/20 0.41
SENP6 Q9GZR1 1/20 0.41
ALDH1A1 P00352 2/20 0.41
HPGD P15428 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
NPSR1 Q6W5P4 2/20 0.41
OPRM1 P35372 1/20 0.40

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
SCHEMBL8224042 0.85 COMT (0.43) COMTALOX5TRPV4CDK4CDK2
SCHEMBL28320360 0.81 ALDH1A1 (0.47) HTTLMNANPC1RAB9APOLB
SCHEMBL27697395 0.81 COMT (0.54) COMTALOX5TRPV4CDK4CDK2
SCHEMBL327340 0.81 CDK4 (0.49) COMTALOX5TRPV4CDK4CDK2
SCHEMBL327675 0.81 COMT (0.43) COMTALOX5TRPV4CDK4CDK2
SCHEMBL17194929 0.79 TRPV4 (0.40) COMTTRPV4CDK4CDK2CCNE1
SCHEMBL327336 0.78 APP (0.50) DCUN1D1ALDH1A1HPGDSMN1; SMN2OPRM1
SCHEMBL16433936 0.78 COMT (0.50) COMTNPC1RAB9ACASP3SENP7
SCHEMBL8215274 0.77 OPRM1 (0.50) COMTCDK4CDK2CCNE1HTT
SCHEMBL327579 0.77 HSD11B1 (0.47) COMTALOX5NPC1RAB9AALDH1A1

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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11040966-B2 Benzimidazole-proline derivatives IDORSIA PHARMACEUTICALS LTD (CH) 2021-06-22 US disclosed
WO-2020007964-A1 2-(2-AZABICYCLO[3.1.0]HEXAN-1-YL)-1H-BENZIMIDAZOLE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2020-01-09 WO disclosed
US-20190263797-A1 BENZIMIDAZOLE-PROLINE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2019-08-29 US disclosed
US-10329287-B2 Benzimidazole-proline derivatives IDORSIA PHARMACEUTICALS LTD (CH) 2019-06-25 US disclosed
US-20170305897-A1 BENZIMIDAZOLE-PROLINE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2017-10-26 US disclosed
US-20170305897-A1 BENZIMIDAZOLE-PROLINE DERIVATIVES IDORSIA PHARMACEUTICALS LTD (CH) 2017-10-26 US disclosed
US-9732075-B2 Benzimidazole-proline derivatives IDORSIA PHARMACEUTICALS LTD (CH) 2017-08-15 US disclosed
US-9732075-B2 Benzimidazole-proline derivatives IDORSIA PHARMACEUTICALS LTD (CH) 2017-08-15 US disclosed
EP-2855453-B1 BENZIMIDAZOLE-PROLINE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2016-12-07 EP disclosed
US-9403813-B2 Azetidine amide derivatives as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2016-08-02 US disclosed
EP-2079690-B1 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2010-09-15 EP disclosed
US-20100222600-A1 AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2010-09-02 US disclosed
US-20100204285-A1 TRANS-3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD. (CH) 2010-08-12 US disclosed
US-20100069418-A1 3-HETEROARYL (AMINO OR AMIDO)-1-(BIPHENYL OR PHENYLTHIAZOLYL) CARBONYLPIPERIDINE DERIVATIVES AS OREXIN RECEPTOR INHIBITORS ACTELION PHARMACEUTICALS LTD. (CH) 2010-03-18 US disclosed
US-20100016401-A1 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES Actelion Phamaceuticals Ltd. (CH) 2010-01-21 US disclosed
WO-2009016560-A2 TRANS-3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2009-02-05 WO disclosed
WO-2008087611-A2 PYRROLIDINE- AND PIPERIDINE- BIS-AMIDE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2008-07-24 WO disclosed
WO-2008065626-A2 3-HETEROARYL (AMINO OR AMIDO)-1- (BIPHENYL OR PHENYLTHIAZOLYL) CARBONYLPIPERIDINE DERIVATIVESAS OREXIN RECEPTOR INHIBITORS ACTELION PHARMACEUTICALS LTD (CH) 2008-06-05 WO disclosed
WO-2008038251-A2 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2008-04-03 WO disclosed
WO-2008020405-A2 AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2008-02-21 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 (8 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-10329287-B2 Benzimidazole-proline derivatives HCRTR1, HCRTR2, NPY1R COMT 2494/4885ALOX5 3410/4885TRPV4 581/4885
US-20100222600-A1 AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NPY1R COMT 1070/4885ALOX5 2042/4885TRPV4 1000/4885
US-11040966-B2 Benzimidazole-proline derivatives HCRTR1, HCRTR2, NPY1R COMT 2494/4885ALOX5 3410/4885TRPV4 581/4885
US-20100204285-A1 TRANS-3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES HCRTR1, HCRTR2, CNR1 COMT 870/4885ALOX5 528/4885TRPV4 866/4885
US-20100016401-A1 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES HCRTR1, HCRTR2, CNR1 COMT 1358/4885ALOX5 511/4885TRPV4 1116/4885
US-20100069418-A1 3-HETEROARYL (AMINO OR AMIDO)-1-(BIPHENYL OR PHENYLTHIAZOLYL) CARBONYLPIPERIDINE DERIVATIVES AS OREXIN RECEPTOR INHIBITORS HCRTR1, HCRTR2, NPY1R COMT 1344/4885ALOX5 1809/4885TRPV4 496/4885
US-20190263797-A1 BENZIMIDAZOLE-PROLINE DERIVATIVES HCRTR1, HCRTR2, NPY1R COMT 2494/4885ALOX5 3410/4885TRPV4 581/4885
US-20170305897-A1 BENZIMIDAZOLE-PROLINE DERIVATIVES HCRTR1, HCRTR2, NPY1R COMT 2494/4885ALOX5 3410/4885TRPV4 581/4885

“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.