SCHEMBL1825103

SCHEMBL1825103

O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=S)N1CCC(n2c(=O)[nH]c3ncccc32)CC1

nearest known ligand 0.85

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.85
RAMP1 O60894 1/20 0.70
CALCA P06881 1/20 0.70

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
SCHEMBL5479542 1.00 CALCRL (0.85) CALCRLRAMP1CALCA
SCHEMBL12657930 0.91 CALCRL (0.87) CALCRLRAMP1CALCA
SCHEMBL12657934 0.89 CALCRL (0.82) CALCRLRAMP1CALCA
SCHEMBL2526810 0.89 CALCRL (0.82) CALCRLRAMP1CALCA
SCHEMBL4753444 0.89 CALCRL (0.82) CALCRLRAMP1CALCA
SCHEMBL13288892 0.89 CALCRL (0.82) CALCRLRAMP1CALCA
SCHEMBL2526808 0.89 CALCRL (0.82) CALCRLRAMP1CALCA
SCHEMBL12657933 0.87 CALCRL (0.78) CALCRLRAMP1CALCA
SCHEMBL1435277 0.87 CALCRL (0.79) CALCRLRAMP1CALCA
SCHEMBL13288890 0.86 CALCRL (0.77) CALCRLRAMP1CALCA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8039460-B2 CGRP (Calcitonin Gene-Related Peptide); migraine and cluster headache; compounds based on 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine or 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine MERCK SHARP & DOHME CORP. (US) 2011-10-18 US disclosed
US-8039460-B2 CGRP (Calcitonin Gene-Related Peptide); migraine and cluster headache; compounds based on 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine or 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine MERCK SHARP & DOHME CORP. (US) 2011-10-18 US disclosed
US-8039460-B2 CGRP (Calcitonin Gene-Related Peptide); migraine and cluster headache; compounds based on 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine or 6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine MERCK SHARP & DOHME CORP. (US) 2011-10-18 US disclosed
EP-1802372-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-05-04 EP disclosed
EP-1802372-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-05-04 EP disclosed
US-7732438-B2 CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-06-08 US disclosed
US-7732438-B2 CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-06-08 US disclosed
US-7732438-B2 CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-06-08 US disclosed
EP-1802637-B1 CGRP RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2008-10-15 EP disclosed
EP-1802637-B1 CGRP RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2008-10-15 EP disclosed
US-20080113966-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-05-15 US disclosed
US-20080113966-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-05-15 US disclosed
US-20080113966-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-05-15 US disclosed
US-20070287697-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2007-12-13 US disclosed
US-20070287697-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2007-12-13 US disclosed
US-20070287697-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2007-12-13 US 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-20080113966-A1 Cgrp Receptor Antagonists BDKRB1, BDKRB2, CCKBR CALCRL 4/4885RAMP1 116/4885CALCA 18/4885
US-20070287697-A1 Cgrp Receptor Antagonists BDKRB1, BDKRB2, CCKBR CALCRL 4/4885RAMP1 70/4885CALCA 18/4885

“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.