SCHEMBL436913

SCHEMBL436913

O=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1

nearest known ligand 0.82

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.82
RAMP1 O60894 1/20 0.55
CALCA P06881 1/20 0.55
CYP3A4 P08684 1/20 0.53

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
SCHEMBL4560453 0.90 CALCRL (1.00) CALCRLCYP3A4
SCHEMBL442897 0.90 CALCRL (1.00) CALCRLCYP3A4
SCHEMBL4054553 0.88 CALCRL (0.79) CALCRLCYP3A4
SCHEMBL4223837 0.88 CALCRL (0.79) CALCRLCYP3A4
SCHEMBL16817037 0.84 CALCRL (0.71) CALCRLRAMP1CALCACYP3A4
SCHEMBL16817034 0.84 CALCRL (0.71) CALCRLRAMP1CALCACYP3A4
SCHEMBL3780298 0.83 CALCRL (0.59) CALCRL
SCHEMBL13747500 0.81 CALCRL (0.56) CALCRL
SCHEMBL5108092 0.80 CALCRL (1.00) CALCRLCYP3A4
SCHEMBL4051284 0.80 CALCRL (1.00) CALCRLCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140128375-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2014-05-08 US disclosed
US-20140128375-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2014-05-08 US disclosed
US-20120065190-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US disclosed
US-20120065190-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. 2012-03-15 US disclosed
WO-2008085317-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-07-17 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-20140128375-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CALCRL CALCRL 3/4885RAMP1 9/4885CALCA 14/4885
US-20120065190-A1 BENZAZEPINE COMPOUNDS AS CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CALCRL CALCRL 3/4885RAMP1 9/4885CALCA 14/4885

“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.