SCHEMBL2901939

SCHEMBL2901939

O=C1[C@H](N(C(=O)O)C(=O)O)CC[C@@H](c2cccc(F)c2F)CN1Cc1nccs1

nearest known ligand 0.40

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CALCRL Q16602 19/20 0.39
▸ RAMP1 O60894 1/20 0.37
▸ CALCA P06881 1/20 0.37

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
SCHEMBL1198554 0.88 CALCRL (0.39) CALCRLRAMP1CALCA
SCHEMBL14346482 0.83 CALCRL (0.39) CALCRLRAMP1CALCA
SCHEMBL1198170 0.83 CALCRL (0.39) CALCRLRAMP1CALCA
SCHEMBL2765801 0.78 CALCRL (0.49) CALCRLRAMP1CALCA
SCHEMBL1198555 0.73 KMT2A (0.33) CALCRLRAMP1
SCHEMBL1197771 0.73 CALCRL (0.51) CALCRLRAMP1CALCA
SCHEMBL1198304 0.71 CALCRL (0.79) CALCRLRAMP1CALCA
SCHEMBL13481976 0.71 CALCRL (0.77) CALCRLRAMP1
SCHEMBL13481984 0.70 CALCRL (0.78) CALCRL
SCHEMBL1197770 0.69 CALCRL (0.56) 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
EP-2039694-B1 CGRP receptor antagonists MERCK SHARP & DOHME (US) 2014-03-26 — — EP disclosed
EP-1799672-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-01-02 — — EP disclosed
US-20100298303-A1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2010-11-25 — — US disclosed
US-7745427-B2 CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2010-06-29 — — US disclosed
US-20100113419-A1 CGRP RECEPTOR ANTAGONISTS BURGEY CHRISTOPHER S 2010-05-06 — — US disclosed
US-7534784-B2 ligands for Calcitonin gene related peptide; azepinone ligands; migranes; N-[5-(2,3-Difluorophenyl)-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide MERCK + CO., INC. (US) 2009-05-19 — — US disclosed
EP-2039694-A1 CGRP receptor antagonists Merck & Co., Inc. (US) 2009-03-25 — — EP disclosed
US-7452903-B2 CGRP receptor antagonists MERCK & CO., INC. (US) 2008-11-18 — — US disclosed
EP-1638969-B1 CGRP RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2008-11-05 — — EP disclosed
US-20080090806-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-04-17 — — US disclosed
US-20080070899-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-03-20 — — US disclosed
US-20070225272-A1 CGRP receptor antagonists MERCK SHARP & DOHME LLC 2007-09-27 — — US disclosed
EP-1638969-A2 CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2006-03-29 — — EP disclosed
US-6953790-B2 CGRP receptor antagonists MERCK & CO., INC. (US) 2005-10-11 — — US disclosed
US-20040229861-A1 CGRP receptor antagonists MERCK SHARP & DOHME LLC 2004-11-18 — — US disclosed
WO-2004092166-A2 CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2004-10-28 — — 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 (6 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 CALCRL 3/4885RAMP1 129/4885CALCA 19/4885
US-20080090806-A1 Cgrp Receptor Antagonists CCKBR, BDKRB1, BDKRB2 CALCRL 5/4885RAMP1 223/4885CALCA 22/4885
US-20040229861-A1 CGRP receptor antagonists CCKBR, CCKAR, CALCRL CALCRL 3/4885RAMP1 191/4885CALCA 21/4885
US-20100298303-A1 CGRP RECEPTOR ANTAGONISTS CCKBR, BDKRB1, BDKRB2 CALCRL 6/4885RAMP1 187/4885CALCA 23/4885
US-20070225272-A1 CGRP receptor antagonists CCKBR, BDKRB1, BDKRB2 CALCRL 6/4885RAMP1 187/4885CALCA 23/4885
US-20100113419-A1 CGRP RECEPTOR ANTAGONISTS BDKRB1, CCKBR, BDKRB2 CALCRL 4/4885RAMP1 127/4885CALCA 21/4885

“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.

Send feedback