SCHEMBL3604770

SCHEMBL3604770

CC(CC(N)=O)CN1CCN(C(=O)[CH]Cc2ccc3[nH]ncc3c2)CC1

nearest known ligand 0.44

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 9/20 0.44
ROCK2 O75116 16/20 0.41
MAPK1 P28482 1/20 0.37
TRPV1 Q8NER1 1/20 0.36

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
SCHEMBL3594066 0.89 CYP3A4 (0.45) CYP3A4ROCK2MAPK1
SCHEMBL5660671 0.77 ROCK2 (0.44) CYP3A4ROCK2MAPK1
SCHEMBL5658961 0.76 ROCK2 (0.41) CYP3A4ROCK2MAPK1
SCHEMBL5659149 0.76 ACACB (0.42) CYP3A4ROCK2
SCHEMBL5661183 0.76 ACACB (0.42) CYP3A4ROCK2
SCHEMBL3603296 0.74 FAAH (0.44)
SCHEMBL5659336 0.74 ROCK2 (0.41) CYP3A4ROCK2MAPK1
SCHEMBL5661005 0.73 CALCRL (0.44) CYP3A4ROCK2
SCHEMBL5659183 0.73 CALCRL (0.44) CYP3A4ROCK2
SCHEMBL3604771 0.73 ROCK2 (0.59) CYP3A4ROCK2

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 15 patents. 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 claimed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US claimed
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 US claimed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US claimed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US claimed
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-04-01 US claimed
EP-1539766-B1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-12-21 EP disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 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-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070149502-A1 SPIROCYCLIC 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
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

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

For each of this compound's patents that has machine-readable text (5 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 CYP3A4 3269/4885ROCK2 2945/4885MAPK1 656/4885
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH CYP3A4 3940/4885ROCK2 2157/4885MAPK1 4121/4885
US-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS CALCRL, CALCR, CALCA CYP3A4 3426/4885ROCK2 2694/4885MAPK1 1240/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL CYP3A4 3634/4885ROCK2 1680/4885MAPK1 1080/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR CYP3A4 3269/4885ROCK2 2945/4885MAPK1 656/4885

“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.