SCHEMBL4587481

SCHEMBL4587481

Cc1cc(CC(N)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2cn[nH]c12

nearest known ligand 0.63

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CALCA P06881 15/20 0.63
CALCRL Q16602 2/20 0.56
CYP3A4 P08684 2/20 0.56
ROCK2 O75116 1/20 0.56
AKT1 P31749 1/20 0.49
AKT1S1 Q96B36 1/20 0.49

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
SCHEMBL4585654 0.90 CALCRL (0.56) CALCACALCRLCYP3A4ROCK2
SCHEMBL5658647 0.85 CALCA (0.58) CALCACALCRL
SCHEMBL4862077 0.84 CYP3A4 (0.48) CALCACALCRLCYP3A4ROCK2
SCHEMBL4852728 0.84 CALCRL (0.52) CALCACALCRLCYP3A4ROCK2
SCHEMBL5658664 0.84 CYP3A4 (0.72) CALCACYP3A4ROCK2AKT1AKT1S1
SCHEMBL4862848 0.83 CALCRL (0.53) CALCACALCRL
SCHEMBL4857840 0.82 ROCK2 (0.52) CALCACALCRLCYP3A4ROCK2AKT1
SCHEMBL18815019 0.79 CALCRL (0.48) CALCACALCRLCYP3A4ROCK2
SCHEMBL3605516 0.79 CALCRL (0.57) CALCACALCRL
SCHEMBL5659439 0.78 CALCRL (0.49) CALCACALCRLCYP3A4ROCK2

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 17 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 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
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP claimed
US-20050227968-A1 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-13 US claimed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO claimed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US claimed
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-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-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
US-7205294-B2 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-17 US disclosed
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP disclosed
US-20050227968-A1 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-13 US disclosed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 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 (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-20050227968-A1 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BDKRB1, BDKRB2, CALCRL CALCA 7/4885CALCRL 3/4885CYP3A4 1053/4885
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH CALCA 157/4885CALCRL 430/4885CYP3A4 3940/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL CALCA 5/4885CALCRL 3/4885CYP3A4 3634/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR CALCA 2/4885CALCRL 1/4885CYP3A4 3269/4885

“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.