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SCHEMBL1197947

SCHEMBL1197947

COC(=O)CC[C@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ TPSAB1 Q15661 2/20 0.43
▸ TPSD1 Q9BZJ3 2/20 0.43
▸ TPSG1 Q9NRR2 2/20 0.43
▸ ABCB1 P08183 2/20 0.42
▸ SYK P43405 1/20 0.42
▸ LTA4H P09960 1/20 0.41
▸ ALDH1A1 P00352 2/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ POLB P06746 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ ITGA4 P13612 1/20 0.39
▸ ITGB7 P26010 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ FOLH1 Q04609 1/20 0.39

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
SCHEMBL13397932 1.00 TPSAB1 (0.43) TPSAB1TPSD1TPSG1ABCB1SYK
SCHEMBL5549048 0.93 ABCB1 (0.40) TPSAB1TPSD1TPSG1ABCB1SYK
SCHEMBL19244966 0.90 ABCB1 (0.47) ABCB1SYKLTA4HALDH1A1KDM4E
SCHEMBL13007477 0.88 ALDH1A1 (0.42) TPSAB1TPSD1TPSG1SYKLTA4H
SCHEMBL16286028 0.88 ABCB1 (0.49) TPSAB1TPSD1TPSG1ABCB1SYK
SCHEMBL11007681 0.87 FOLH1 (0.43) TPSAB1TPSD1TPSG1SYKLTA4H
SCHEMBL12873853 0.86 L3MBTL1 (0.44) TPSAB1TPSD1TPSG1SYKLTA4H
SCHEMBL17369164 0.85 SYK (0.46) TPSAB1TPSD1TPSG1SYKLTA4H
SCHEMBL14744316 0.85 TPSAB1 (0.43) TPSAB1TPSD1TPSG1SYKLTA4H
SCHEMBL2707289 0.85 TPSAB1 (0.40) TPSAB1TPSD1TPSG1ABCB1SYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8993588-B2 Carboxamide heterocyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2015-03-31 — — US disclosed
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-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-1804919-B1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2011-03-30 — — EP disclosed
US-7893052-B2 CGRP receptor antagonists MERCK SHARP & DOHME LLC 2011-02-22 — — US disclosed
US-20100298303-A1 CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2010-11-25 — — US disclosed
US-7772224-B2 Calcitonin gene-related peptide (CGRP) receptor antagonists such as N-[1-(2,3-Difluorobenzyl)-5-oxo-4-(2,22-trifluoroethyl)-1,4-diazepan-6-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide, used for treating headaches MERCK SHARP & DOHME CORP. (US) 2010-08-10 — — US disclosed
US-20100179166-A1 CARBOXAMIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-07-15 — — US disclosed
US-20080070899-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-03-20 — — US disclosed
US-20070293470-A1 Carboxamide Spirolactam Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2007-12-20 — — US disclosed
US-20070287697-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2007-12-13 — — US disclosed
US-20070225272-A1 CGRP receptor antagonists MERCK SHARP & DOHME LLC 2007-09-27 — — US disclosed
EP-1799672-A2 CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-06-27 — — EP disclosed
US-7235545-B2 CGRP receptor antagonists MERCK & CO., INC. (US) 2007-06-26 — — US disclosed
WO-2006041830-A2 CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-04-20 — — WO disclosed
US-20050256098-A1 CGRP receptor antagonists MERCK SHARP & DOHME LLC 2005-11-17 — — US 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (8 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 TPSAB1 130/4885TPSD1 258/4885TPSG1 318/4885
US-20070293470-A1 Carboxamide Spirolactam Cgrp Receptor Antagonists BDKRB1, CALCRL, BDKRB2 TPSAB1 153/4885TPSD1 576/4885TPSG1 893/4885
US-20040229861-A1 CGRP receptor antagonists CCKBR, CCKAR, CALCRL TPSAB1 108/4885TPSD1 246/4885TPSG1 265/4885
US-20050256098-A1 CGRP receptor antagonists CCKBR, BDKRB1, BDKRB2 TPSAB1 151/4885TPSD1 285/4885TPSG1 234/4885
US-20100298303-A1 CGRP RECEPTOR ANTAGONISTS CCKBR, BDKRB1, BDKRB2 TPSAB1 151/4885TPSD1 285/4885TPSG1 234/4885
US-20100179166-A1 CARBOXAMIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CCKBR TPSAB1 224/4885TPSD1 401/4885TPSG1 442/4885
US-20070225272-A1 CGRP receptor antagonists CCKBR, BDKRB1, BDKRB2 TPSAB1 151/4885TPSD1 285/4885TPSG1 234/4885
US-20070287697-A1 Cgrp Receptor Antagonists BDKRB1, BDKRB2, CCKBR TPSAB1 127/4885TPSD1 340/4885TPSG1 386/4885

“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.