SCHEMBL829117

SCHEMBL829117

O=C(OCc1ccccc1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1

nearest known ligand 0.59

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 15/20 0.59
GRIN2B Q13224 2/20 0.55
TNKS O95271 1/20 0.55
PARP1 P09874 1/20 0.55
PARP2 Q9UGN5 1/20 0.55
CHRM2 P08172 1/20 0.52
CHRM4 P08173 1/20 0.52
CHRM5 P08912 1/20 0.52
CHRM1 P11229 1/20 0.52
CHRM3 P20309 1/20 0.52

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
SCHEMBL3063134 0.88 CHRM2 (0.64) CALCRLTNKSPARP1PARP2CHRM2
SCHEMBL1198260 0.87 SMN1; SMN2 (0.50) CALCRLGRIN2BCHRM2CHRM4CHRM5
SCHEMBL13907735 0.87 CALCRL (0.57) CALCRLTNKSPARP1PARP2
SCHEMBL3053768 0.86 CALCRL (0.53) CALCRLTNKSPARP1PARP2
SCHEMBL13079324 0.86 CALCRL (0.54) CALCRLTNKSPARP1PARP2CHRM2
SCHEMBL3635261 0.84 CHRM1 (0.72) CALCRLGRIN2BCHRM2CHRM4CHRM5
SCHEMBL4564995 0.84 CALCRL (0.53) CALCRLTNKSPARP1PARP2CHRM2
SCHEMBL1837392 0.84 CALCRL (0.52) CALCRLTNKSPARP1PARP2CHRM2
SCHEMBL1837386 0.84 CALCRL (0.52) CALCRLTNKSPARP1PARP2CHRM2
SCHEMBL2100682 0.83 CALCRL (0.63) CALCRLTNKSPARP1PARP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8952014-B2 Pyrimidine derivatives which are CGRP—antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-10 US disclosed
US-8952014-B2 Pyrimidine derivatives which are CGRP—antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-10 US disclosed
US-8952014-B2 Pyrimidine derivatives which are CGRP—antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-10 US disclosed
US-8829006-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-09 US disclosed
US-8629137-B2 CGRP antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-8629137-B2 CGRP antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-8629137-B2 CGRP antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-20130029975-A1 CGRP ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-31 US disclosed
US-20130029975-A1 CGRP ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-31 US disclosed
US-8278336-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-02 US disclosed
US-20100324028-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-12-23 US disclosed
US-20100324028-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-12-23 US disclosed
US-20100324028-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-12-23 US disclosed
WO-2010070022-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-06-24 WO disclosed
WO-2010020628-A1 NOVEL PRODUCTION METHOD FOR L-PIPERIDINE-4-YL-1,3-DIHYDRO-IMIDAZO [4,5-B] PYRIDINE-2-ONE AND MONO- AND DIHYDROCHLORIDES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-02-25 WO disclosed
WO-2009126530-A2 CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-15 WO disclosed
WO-2009126530-A2 CGRP RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-15 WO 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-20090258866-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2009-10-15 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 (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-20130029975-A1 CGRP ANTAGONISTS CALCRL, CALCR, CALCA CALCRL 1/4885GRIN2B 361/4885TNKS 1961/4885
US-20090258866-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CALCRL 1/4885GRIN2B 377/4885TNKS 2348/4885
US-20100324028-A1 NOVEL COMPOUNDS CALCRL, CALCR, BDKRB2 CALCRL 1/4885GRIN2B 181/4885TNKS 2995/4885

“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.