SCHEMBL924717

SCHEMBL924717

O=C(O)c1nc(C2CC2)sc1-c1ccc(F)cc1

nearest known ligand 0.50

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 8/20 0.50
HCRTR2 O43614 8/20 0.50
ALDH1A1 P00352 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C9 P11712 1/20 0.41
HSD17B10 Q99714 1/20 0.41
MAPK14 Q16539 1/20 0.40
ALOX5 P09917 1/20 0.38
BCL2L1 Q07817 1/20 0.38
BAD Q92934 1/20 0.38
LMNA P02545 1/20 0.37
PTGDR2 Q9Y5Y4 2/20 0.36

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
SCHEMBL924414 0.87 HCRTR1 (0.47) HCRTR1HCRTR2ALDH1A1CYP1A2CYP2C9
SCHEMBL985210 0.86 HCRTR1 (0.46) HCRTR1HCRTR2ALDH1A1CYP1A2CYP2C9
SCHEMBL982439 0.84 PIN1 (0.49) HCRTR1HCRTR2ALDH1A1PTGDR2
SCHEMBL924869 0.84 KDM4E (0.48) HCRTR1HCRTR2ALDH1A1HSD17B10
SCHEMBL1143343 0.82 HCRTR1 (0.41) HCRTR1HCRTR2ALDH1A1CYP1A2CYP2C9
SCHEMBL984955 0.82 HCRTR1 (0.49) HCRTR1HCRTR2
SCHEMBL27817839 0.80 LMNA (0.46) HCRTR1HCRTR2ALDH1A1LMNAPTGDR2
SCHEMBL1967919 0.78 RXRA (0.39) HCRTR1HCRTR2ALDH1A1
SCHEMBL980701 0.78 UBE2M (0.40) HCRTR1HCRTR2ALDH1A1
SCHEMBL3363252 0.77 HCRTR1 (0.56) HCRTR1HCRTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2318367-B1 PIPERIDINE AND PYRROLIDINE COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2013-03-20 EP disclosed
CN-102015645-B Piperidine and pyrrolidine compounds ACTELION PHARMACEUTICALS LTD 2012-11-14 CN disclosed
CN-101874028-B 2-aza-bicyclo[3.3.0]octane derivatives ACTELION PHARMACEUTICALS LTD 2012-11-14 CN disclosed
US-8288435-B2 2-aza-bicyclo[3.1.0]hexane derivatives as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2012-10-16 US disclosed
US-8288429-B2 2-aza-bicyclo[3.3.0]octane derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2012-10-16 US disclosed
CN-101568536-B 2-aza-bicyclo[3.1.0]hexane derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2011-12-28 CN disclosed
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD. (CH) 2011-09-01 US disclosed
CN-102164896-A Phenethylamide derivatives and their heterocyclic analogues ACTELION PHARMACEUTICALS LTD 2011-08-24 CN disclosed
EP-2334643-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES Actelion Pharmaceuticals Ltd. (CH) 2011-06-22 EP disclosed
US-20110124636-A1 2-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2011-05-26 US disclosed
CN-101711247-A 2-cyclopropyl-thiazole derivatives ACTELION PHARMACEUTICALS LTD 2010-05-19 CN disclosed
EP-2183246-A2 2-AZA-BICYCLO-[3.3.0]-OCTANE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2010-05-12 EP disclosed
WO-2010044054-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD (CH) 2010-04-22 WO disclosed
EP-2155739-A1 2-CYCLOPROPYL-THIAZOLE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2010-02-24 EP disclosed
WO-2009133522-A1 PIPERIDINE AND PYRROLIDINE COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2009-11-05 WO disclosed
CN-101568536-A 2-aza-bicyclo[3.1.0]hexane derivatives ACTELION PHARMACEUTICALS LTD (CH) 2009-10-28 CN disclosed
EP-2094690-A2 2-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2009-09-02 EP disclosed
WO-2009016564-A2 2-AZA-BICYCLO[3.3.0]OCTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2009-02-05 WO disclosed
WO-2008139416-A1 2-CYCLOPROPYL-THIAZOLE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2008-11-20 WO disclosed
WO-2008081399-A2 2-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2008-07-10 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-20110124636-A1 2-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, CNR1 HCRTR1 2/4885HCRTR2 1/4885ALDH1A1 807/4885
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES HCRTR2, HCRTR1, HRH3 HCRTR1 2/4885HCRTR2 1/4885ALDH1A1 2292/4885

“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.