SCHEMBL440917

SCHEMBL440917

COC(=O)c1nc(-c2cncc(C)c2)cnc1-c1cnccn1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HCRTR2 O43614 7/20 0.44
HCRTR1 O43613 6/20 0.44
ATM Q13315 1/20 0.42
ABL1 P00519 1/20 0.36
BCR P11274 1/20 0.36
SRC P12931 1/20 0.36
ATR Q13535 5/20 0.35
CDC7 O00311 1/20 0.35
DBF4 Q9UBU7 1/20 0.35
RAB9A P51151 1/20 0.34
CYP46A1 Q9Y6A2 1/20 0.34
CYP19A1 P11511 1/20 0.34
CYP11B1 P15538 1/20 0.34
CYP11B2 P19099 1/20 0.34
DHODH Q02127 1/20 0.33

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
SCHEMBL7880401 0.89 HCRTR1 (0.42) HCRTR2HCRTR1ATMATRDHODH
SCHEMBL451554 0.88 HCRTR1 (0.46) HCRTR2HCRTR1ATMATRCYP46A1
SCHEMBL438304 0.82 HCRTR2 (0.61) HCRTR2HCRTR1ATMATR
SCHEMBL439577 0.77 HCRTR1 (0.79) HCRTR2HCRTR1
SCHEMBL469126 0.76 HCRTR1 (0.36) HCRTR2HCRTR1ATRCYP11B1CYP11B2
SCHEMBL438348 0.74 ATM (0.41) HCRTR2HCRTR1ATMATRCYP11B1
SCHEMBL13097147 0.73 CYP2A6 (0.44) HCRTR2HCRTR1CYP19A1CYP11B1CYP11B2
SCHEMBL19406805 0.72 IRAK4 (0.51) HCRTR2HCRTR1ATMRAB9ACYP46A1
SCHEMBL7877771 0.72 HCRTR1 (0.57) HCRTR2HCRTR1ATRCYP11B1CYP11B2
SCHEMBL441242 0.71 LRRK2 (0.47) HCRTR2HCRTR1ATMRAB9A

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 4 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 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 2/4885ATM 4830/4885

“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.