Sugi Predict

Sugi Predict / Compounds / SCHEMBL1197166

SCHEMBL1197166

SCHEMBL1197166

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

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ SLC1A1 P43005 1/20 0.43
▸ CA12 O43570 2/20 0.42
▸ CA2 P00918 2/20 0.42
▸ CA14 Q9ULX7 2/20 0.42
▸ CA1 P00915 1/20 0.42
▸ TSHR P16473 3/20 0.36
▸ MEN1 O00255 3/20 0.36
▸ KMT2A Q03164 3/20 0.36
▸ GAA P10253 1/20 0.36
▸ SELP P16109 3/20 0.34
▸ TPSAB1 Q15661 2/20 0.34
▸ TPSD1 Q9BZJ3 2/20 0.34
▸ TPSG1 Q9NRR2 2/20 0.34
▸ HDAC6 Q9UBN7 2/20 0.33
▸ HDAC1 Q13547 1/20 0.33
▸ HDAC2 Q92769 1/20 0.33
▸ HPGD P15428 1/20 0.32
▸ RECQL P46063 1/20 0.32
▸ HSD17B10 Q99714 1/20 0.32

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
SCHEMBL5970436 0.91 CA14 (0.41) SLC1A1CA12CA2CA14CA1
SCHEMBL16083948 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL14125029 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL26130406 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL2390690 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL15418769 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL27041570 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL26130398 0.88 CA14 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL8861950 0.86 SLC1A1 (0.42) SLC1A1CA12CA2CA14CA1
SCHEMBL31407405 0.86 SLC1A1 (0.42) SLC1A1CA12CA2CA14CA1

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 33 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-20080090806-A1 Cgrp Receptor Antagonists MERCK SHARP & DOHME LLC 2008-04-17 — — 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-1804919-A2 CGRP RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2007-07-11 — — EP disclosed
US-7235545-B2 CGRP receptor antagonists MERCK & CO., INC. (US) 2007-06-26 — — US disclosed
WO-2006047196-A2 CGRP RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2006-05-04 — — 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-20070293470-A1 Carboxamide Spirolactam Cgrp Receptor Antagonists BDKRB1, CALCRL, BDKRB2 SLC1A1 1320/4885CA12 1768/4885CA2 612/4885
US-20080090806-A1 Cgrp Receptor Antagonists CCKBR, BDKRB1, BDKRB2 SLC1A1 707/4885CA12 3654/4885CA2 1230/4885
US-20040229861-A1 CGRP receptor antagonists CCKBR, CCKAR, CALCRL SLC1A1 703/4885CA12 3677/4885CA2 1029/4885
US-20050256098-A1 CGRP receptor antagonists CCKBR, BDKRB1, BDKRB2 SLC1A1 711/4885CA12 3689/4885CA2 1291/4885
US-20100298303-A1 CGRP RECEPTOR ANTAGONISTS CCKBR, BDKRB1, BDKRB2 SLC1A1 711/4885CA12 3689/4885CA2 1291/4885
US-20100179166-A1 CARBOXAMIDE HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS BDKRB1, BDKRB2, CCKBR SLC1A1 485/4885CA12 2702/4885CA2 669/4885
US-20070225272-A1 CGRP receptor antagonists CCKBR, BDKRB1, BDKRB2 SLC1A1 711/4885CA12 3689/4885CA2 1291/4885
US-20070287697-A1 Cgrp Receptor Antagonists BDKRB1, BDKRB2, CCKBR SLC1A1 725/4885CA12 2740/4885CA2 979/4885

“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.