SCHEMBL828462

SCHEMBL828462

CC(C)n1c(=O)[nH]c2ncccc21

nearest known ligand 0.58

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
DAO P14920 1/20 0.58
POLB P06746 2/20 0.56
FEN1 P39748 1/20 0.44
ALDH1A1 P00352 1/20 0.41
AURKA O14965 1/20 0.41
PARP1 P09874 1/20 0.41
MTOR P42345 1/20 0.41
PRKCQ Q04759 3/20 0.41
PRKCA P17252 1/20 0.40
PGR P06401 5/20 0.40
ADORA3 P0DMS8 1/20 0.39
CYP3A4 P08684 1/20 0.38
CYP2B6 P20813 1/20 0.38

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
SCHEMBL23241239 0.81 DAO (0.49) DAOALDH1A1PRKCQPRKCA
SCHEMBL11865926 0.81 FEN1 (0.60) DAOPOLBFEN1ALDH1A1AURKA
SCHEMBL19069811 0.78 DAO (0.49) DAOPOLBFEN1ALDH1A1PRKCQ
SCHEMBL29745083 0.77 DAO (0.64) DAOFEN1ALDH1A1AURKAPARP1
SCHEMBL1163568 0.77 DAO (0.64) DAOFEN1ALDH1A1AURKAPARP1
SCHEMBL18238156 0.77 POLB (0.47) POLBMTORPGRCYP3A4CYP2B6
SCHEMBL20656326 0.76 PDE4B (0.41) DAOPOLBMTORPRKCQ
SCHEMBL12087670 0.74 DAO (0.64) DAOFEN1ALDH1A1AURKAPARP1
SCHEMBL12193480 0.74 MTOR (0.50) DAOPOLBFEN1ALDH1A1MTOR
SCHEMBL7906060 0.74 DAO (0.64) DAOFEN1ALDH1A1AURKAPARP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10428049-B2 TRPA1 modulators ALGOMEDIX, INC. (US) 2019-10-01 US disclosed
US-20190016701-A1 TRPA1 MODULATORS ALGOMEDIX, INC. (US) 2019-01-17 US disclosed
US-9951046-B2 TRPA1 modulators ALGOMEDIX, INC. (US) 2018-04-24 US disclosed
US-9931407-B2 Silicon based drug conjugates and methods of using same BLINKBIO, INC. (US) 2018-04-03 US disclosed
US-20180030057-A1 SUBSTITUTED IMIDAZO[1,5-a]PYRAZINES AS CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2018-02-01 US disclosed
US-20180030057-A1 SUBSTITUTED IMIDAZO[1,5-a]PYRAZINES AS CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2018-02-01 US disclosed
US-20170202970-A1 SILICON BASED DRUG CONJUGATES AND METHODS OF USING SAME BLINKBIO, INC. 2017-07-20 US disclosed
US-9695176-B2 Substituted imidazo[1,5-a]pyrazines as CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2017-07-04 US disclosed
US-9695176-B2 Substituted imidazo[1,5-a]pyrazines as CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2017-07-04 US disclosed
WO-2016183359-A1 SILICON BASED DRUG CONJUGATES AND METHODS OF USING SAME BLINKBIO, INC. (US) 2016-11-17 WO disclosed
US-20090325991-A1 Spirolactam Bicyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-12-31 US disclosed
US-20090325991-A1 Spirolactam Bicyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-12-31 US disclosed
US-20090258866-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2009-10-15 US disclosed
US-20090258866-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2009-10-15 US disclosed
US-20090176769-A1 CGRP RECEPTOR ANTAGONISTS VERTEX PHARMACEUTICALS INCORPORATED 2009-07-09 US disclosed
US-20090176757-A1 Bicyclic Spirohydantoin CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-07-09 US disclosed
US-20080096878-A1 CGRP (Calcitonin Gene-Related Peptide); migraine and cluster headaches; 2-(5-Bromo-1'1'-dioxido-2-oxo-2',3',5',6'-tetrahydrospiro[indole-3,4'-thiopyran]-1 (2H)-yl)-N-(2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)acetamide for example; use with other drugs MERCK SHARP & DOHME LLC 2008-04-24 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
US-7202251-B2 Bicyclic anilide spirohydantoin CGRP receptor antagonists MERCK & CO., INC. (US) 2007-04-10 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 (10 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-20180030057-A1 SUBSTITUTED IMIDAZO[1,5-a]PYRAZINES AS CGRP RECEPTOR ANTAGONISTS CALCRL, CALCR, BDKRB2 DAO 4340/4885POLB 3965/4885FEN1 4773/4885
US-20170202970-A1 SILICON BASED DRUG CONJUGATES AND METHODS OF USING SAME CD44, MSN, AS3MT DAO 1645/4885POLB 3269/4885FEN1 2098/4885
US-20090176769-A1 CGRP RECEPTOR ANTAGONISTS CALCRL, CALCR, GRPR DAO 3361/4885POLB 4352/4885FEN1 4612/4885
US-10428049-B2 TRPA1 modulators TRPA1, TRPV1, TRPV2 DAO 3640/4885POLB 4513/4885FEN1 4723/4885
US-20090325991-A1 Spirolactam Bicyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 DAO 4499/4885POLB 4069/4885FEN1 4334/4885
US-20080096878-A1 CGRP (Calcitonin Gene-Related Peptide); migraine and cluster headaches; 2-(5-Bromo-1'1'-dioxido-2-oxo-2',3',5',6'-tetrahydrospiro[indole-3,4'-thiopyran]-1 (2H)-yl)-N-(2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)acetamide for example; use with other drugs CALCB, BDKRB2, BDKRB1 DAO 1056/4885POLB 2692/4885FEN1 4466/4885
US-20190016701-A1 TRPA1 MODULATORS TRPA1, TRPV1, TRPV2 DAO 3640/4885POLB 4513/4885FEN1 4723/4885
US-20080004261-A1 CGRP receptor antagonists CALCRL, CALCR, GRPR DAO 3361/4885POLB 4352/4885FEN1 4612/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR DAO 4292/4885POLB 3196/4885FEN1 4593/4885
US-20090176757-A1 Bicyclic Spirohydantoin CGRP Receptor Antagonists BDKRB1, BDKRB2, CALCRL DAO 2768/4885POLB 4196/4885FEN1 3853/4885

“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.