SCHEMBL441253

SCHEMBL441253

COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccn2)cc1OC

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HCRTR2 O43614 17/20 0.62
HCRTR1 O43613 16/20 0.62
CYP3A4 P08684 2/20 0.48
HTR2A P28223 1/20 0.48
HTR1A P08908 1/20 0.47
OPRM1 P35372 1/20 0.47
DRD3 P35462 1/20 0.47
HTR2B P41595 1/20 0.47
KCNH2 Q12809 1/20 0.47
KDM4E B2RXH2 1/20 0.47
POLB P06746 1/20 0.47
MAPT P10636 1/20 0.47
LMNA P02545 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45

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
SCHEMBL439578 0.87 HCRTR1 (0.83) HCRTR2HCRTR1CYP3A4HTR2A
SCHEMBL13498691 0.86 HCRTR2 (0.70) HCRTR2HCRTR1CYP3A4HTR2AHTR1A
SCHEMBL438336 0.85 HCRTR2 (0.63) HCRTR2HCRTR1CYP3A4HTR1AOPRM1
SCHEMBL441240 0.80 HCRTR2 (0.58) HCRTR2HCRTR1CYP3A4
SCHEMBL3487028 0.79 HCRTR2 (0.60) HCRTR2HCRTR1CYP3A4HTR2AHTR1A
SCHEMBL439577 0.77 HCRTR1 (0.79) HCRTR2HCRTR1CYP3A4HTR2A
SCHEMBL441256 0.77 HCRTR1 (1.00) HCRTR2HCRTR1CYP3A4
SCHEMBL3485359 0.75 HCRTR2 (0.55) HCRTR2HCRTR1CYP3A4HTR2AHTR1A
SCHEMBL1849280 0.75 HCRTR2 (0.57) HCRTR2HCRTR1CYP3A4HTR2AHTR1A
SCHEMBL2249445 0.75 HCRTR2 (0.66) HCRTR2HCRTR1CYP3A4HTR1AOPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2438041-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS Merck Sharp & Dohme Corp. (US) 2012-04-11 EP claimed
US-20120065205-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US claimed
WO-2010141275-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2010-12-09 WO claimed
US-20120065205-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US disclosed
US-20120065205-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US disclosed
US-20120065205-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US disclosed
WO-2010141275-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2010-12-09 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 (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-20120065205-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NPY5R HCRTR2 1/4885HCRTR1 2/4885CYP3A4 3617/4885

“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.