SCHEMBL3589017

SCHEMBL3589017

COC(=O)C(N)Cc1cnc(OC)nc1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.45
PTGS2 P35354 1/20 0.39
ACACB O00763 2/20 0.36
SLC7A5 Q01650 3/20 0.35
LTA4H P09960 2/20 0.35
KIF11 P52732 1/20 0.35
OPRK1 P41145 1/20 0.34
TPH1 P17752 1/20 0.34
ROCK2 O75116 1/20 0.34
ROCK1 Q13464 1/20 0.34
HSD17B10 Q99714 1/20 0.34

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
SCHEMBL31370308 0.85 HSD17B10 (0.49) PTGS2SLC7A5TPH1HSD17B10
SCHEMBL23792320 0.81 CPB2 (0.34) ACACB
SCHEMBL7081683 0.80 ACACB (0.49) ALDH1A1ACACB
SCHEMBL3604889 0.80 ACACB (0.49) ALDH1A1ACACB
SCHEMBL21946555 0.80 NLRP3 (0.44) ALDH1A1PTGS2ACACBSLC7A5HSD17B10
SCHEMBL18381686 0.80 NLRP3 (0.44) ALDH1A1PTGS2ACACBSLC7A5HSD17B10
Hydrochloric Acid SCHEMBL17080237 0.79 ALDH1A1 (0.46) ALDH1A1PTGS2ACACBSLC7A5HSD17B10
Hydrochloric Acid SCHEMBL28362867 0.79 ALDH1A1 (0.46) ALDH1A1PTGS2ACACBSLC7A5HSD17B10
SCHEMBL14780596 0.78 CPB2 (0.52) ALDH1A1PTGS2
SCHEMBL9108487 0.78 MIF (0.33) ACACB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1539766-B1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-12-21 EP disclosed
EP-1539766-B1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-12-21 EP disclosed
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US disclosed
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 EP disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 US disclosed
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP disclosed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO disclosed
EP-1539766-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Company (US) 2005-06-15 EP disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US disclosed
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-04-01 US disclosed
WO-2003104236-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-12-18 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 (4 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-20040063735-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR ALDH1A1 2525/4885PTGS2 270/4885ACACB 3340/4885
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH ALDH1A1 4339/4885PTGS2 244/4885ACACB 2098/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL ALDH1A1 2510/4885PTGS2 58/4885ACACB 2256/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR ALDH1A1 2525/4885PTGS2 270/4885ACACB 3340/4885

“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.