SCHEMBL1435883

SCHEMBL1435883

O=C1Nc2ncccc2C12CC=CC2

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CALCA P06881 5/20 0.41
▸ CYP1A2 P05177 2/20 0.40
▸ SMN1; SMN2 Q16637 2/20 0.40
▸ CALCRL Q16602 8/20 0.38
▸ NPC1 O15118 2/20 0.38
▸ ALDH1A1 P00352 1/20 0.37
▸ GAA P10253 1/20 0.37
▸ MAPT P10636 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ MCL1 Q07820 1/20 0.37
▸ ADM2 Q7Z4H4 2/20 0.36
▸ RAMP1 O60894 2/20 0.35
▸ CALCB P10092 1/20 0.35

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
SCHEMBL6638563 0.87 CALCA (0.39) CALCACALCRLNPC1ADM2RAMP1
SCHEMBL16235885 0.86 CALCA (0.46) CALCACYP1A2SMN1; SMN2CALCRLNPC1
SCHEMBL15999444 0.83 CALCA (0.44) CALCACALCRLNPC1RAMP1
SCHEMBL30087869 0.83 CALCA (0.44) CALCACALCRLNPC1RAMP1
SCHEMBL15699749 0.83 CALCA (0.44) CALCACYP1A2SMN1; SMN2CALCRLNPC1
SCHEMBL31456516 0.83 CALCA (0.44) CALCACYP1A2SMN1; SMN2CALCRLNPC1
SCHEMBL30087880 0.81 CALCA (0.43) CALCACALCRLRAMP1
SCHEMBL15999429 0.81 CALCA (0.43) CALCACALCRLRAMP1
SCHEMBL20066152 0.80 CALCA (0.42) CALCACYP1A2SMN1; SMN2CALCRLNPC1
SCHEMBL550356 0.80 CALCA (0.50) CALCACYP1A2CALCRLNPC1ALDH1A1

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 48 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1912653-B1 HETEROCYCLIC BENZODIAZEPINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-01-01 — — EP disclosed
EP-1912653-B1 HETEROCYCLIC BENZODIAZEPINE CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-01-01 — — EP disclosed
EP-1799672-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-01-02 — — EP disclosed
EP-1799672-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-01-02 — — EP disclosed
US-8163737-B2 CGRP receptor antagonists VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-24 — — US disclosed
US-8163737-B2 CGRP receptor antagonists VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-24 — — US disclosed
EP-1861399-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-12-14 — — EP disclosed
EP-1861399-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-12-14 — — EP 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
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-20080070899-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-03-20 — — US disclosed
US-20080070899-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-03-20 — — US disclosed
US-20080070899-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-03-20 — — US disclosed
US-20080004261-A1 CGRP receptor antagonists VERTEX PHARMACEUTICALS INCORPORATED 2008-01-03 — — US disclosed
US-20080004261-A1 CGRP receptor antagonists VERTEX PHARMACEUTICALS INCORPORATED 2008-01-03 — — US disclosed
WO-2007146349-A2 CGRP RECEPTOR ANTAGONISTS VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-12-21 — — WO disclosed
WO-2007016087-A2 HETEROCYCLIC BENZODIAZEPINE CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2007-02-08 — — 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 (3 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-20080070899-A1 Cgrp Receptor Antagonists BDKRB1, CCKBR, CALCRL CALCA 19/4885CYP1A2 1678/4885SMN1; SMN2 4711/4885
US-20080113966-A1 Cgrp Receptor Antagonists BDKRB1, BDKRB2, CCKBR CALCA 18/4885CYP1A2 1664/4885SMN1; SMN2 4622/4885
US-20080004261-A1 CGRP receptor antagonists CALCRL, CALCR, GRPR CALCA 9/4885CYP1A2 2407/4885SMN1; SMN2 3467/4885

“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.

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