SCHEMBL2276722

SCHEMBL2276722

COc1ccc(CN)nc1C1CC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 4/20 0.40
ADRA1A P35348 4/20 0.37
PDE10A Q9Y233 4/20 0.36
KEAP1 Q14145 1/20 0.36
CCR2 P41597 1/20 0.34
PDE4D Q08499 1/20 0.33
CBLB Q13191 1/20 0.32
SLC6A2 P23975 2/20 0.32
SLC6A4 P31645 2/20 0.32
SLC6A3 Q01959 2/20 0.32
HTR2A P28223 1/20 0.32
HTR2C P28335 1/20 0.32
HTR2B P41595 1/20 0.32

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
SCHEMBL7976581 0.77 MCHR1 (0.43) HTR1AADRA1ACCR2PDE4D
SCHEMBL18560448 0.75 PDE10A (0.42) ADRA1APDE10APDE4D
SCHEMBL18526218 0.74 PDE4D (0.38) HTR1AADRA1APDE10APDE4DCBLB
SCHEMBL2255473 0.73 HCRTR2 (0.35) HTR2A
SCHEMBL19915761 0.73 TLR8 (0.42) KEAP1
SCHEMBL438335 0.73 KEAP1 (0.37) ADRA1APDE10AKEAP1
SCHEMBL21212035 0.71 ADRA1A (0.35) ADRA1APDE10APDE4DCBLB
SCHEMBL7921987 0.70 KDM4E (0.39) PDE10AKEAP1PDE4D
SCHEMBL2279707 0.70 NQO1 (0.41) ADRA1APDE4D
Hydrochloric Acid SCHEMBL2278019 0.69 KDM4E (0.38) PDE10AKEAP1PDE4D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2323985-B1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-01-11 EP disclosed
EP-2323985-B1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-01-11 EP disclosed
EP-2349262-B1 2,5-DISUBSTITUTED PHENYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-06-25 EP disclosed
EP-2349262-B1 2,5-DISUBSTITUTED PHENYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-06-25 EP disclosed
US-8399494-B2 2,5-disubstituted phenyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-03-19 US disclosed
US-8399494-B2 2,5-disubstituted phenyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-03-19 US disclosed
US-8399494-B2 2,5-disubstituted phenyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-03-19 US disclosed
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-20100197652-A1 PYRIDINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. 2010-08-05 US disclosed
EP-2184981-A1 PYRIDINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2010-05-19 EP disclosed
WO-2010051237-A1 2,5-DISUBSTITUTED PHENYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2010-05-06 WO disclosed
WO-2010051237-A1 2,5-DISUBSTITUTED PHENYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2010-05-06 WO disclosed
WO-2010017260-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2010-02-11 WO disclosed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 US disclosed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 US disclosed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 US disclosed
WO-2009020642-A1 PYRIDINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2009-02-12 WO disclosed
WO-2009020642-A1 PYRIDINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2009-02-12 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-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NTSR2 HTR1A 84/4885ADRA1A 655/4885PDE10A 3561/4885
US-20100197652-A1 PYRIDINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NPY1R HTR1A 47/4885ADRA1A 450/4885PDE10A 2120/4885

“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.