SCHEMBL441256

SCHEMBL441256

COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 20/20 1.00
HCRTR2 O43614 20/20 1.00
CYP3A4 P08684 2/20 0.71

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
SCHEMBL439572 0.93 HCRTR2 (0.87) HCRTR1HCRTR2CYP3A4
SCHEMBL439578 0.91 HCRTR1 (0.83) HCRTR1HCRTR2CYP3A4
SCHEMBL441336 0.91 HCRTR2 (0.83) HCRTR1HCRTR2CYP3A4
SCHEMBL439577 0.88 HCRTR1 (0.79) HCRTR1HCRTR2CYP3A4
SCHEMBL2277636 0.86 HCRTR1 (1.00) HCRTR1HCRTR2CYP3A4
SCHEMBL7939330 0.83 HCRTR2 (1.00) HCRTR1HCRTR2CYP3A4
SCHEMBL439583 0.82 HCRTR2 (0.70) HCRTR1HCRTR2CYP3A4
SCHEMBL441337 0.82 HCRTR2 (0.69) HCRTR1HCRTR2CYP3A4
SCHEMBL2306422 0.81 HCRTR1 (1.00) HCRTR1HCRTR2CYP3A4
SCHEMBL439302 0.80 HCRTR1 (0.73) HCRTR1HCRTR2CYP3A4

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 12 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-20120065085-A1 Detection of chromosomal abnormalities associated with endometrial cancer ABBOTT LABORATORIES (US) 2012-03-15 US disclosed
US-20120065205-A1 PYRAZINE CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US disclosed
EP-1941060-B1 PROTEIN DEMETHYLASES COMPRISING A JMJC DOMAIN UNIV NORTH CAROLINA (US) 2012-02-29 EP disclosed
US-20110217709-A1 DETECTION OF CHROMSOMAL REGION COPY NUMBER CHANGES TO DIAGNOSE MELANOMA THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2011-09-08 US disclosed
US-7960110-B2 detecting melanoma. The methods comprises detecting a gain or loss of certain chromosomal regions that undergo copy number changes in melanoma. THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2011-06-14 US disclosed
WO-2011056505-A1 DETECTION OF CHROMOSOMAL ABNORMALITIES ASSOCIATED WITH PROGNOSIS OF NON SMALL CELL LUNG CANCER ABBOTT LABORATORIES (US) 2011-05-12 WO 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 HCRTR1 2/4885HCRTR2 1/4885CYP3A4 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.