SCHEMBL4585654

SCHEMBL4585654

Cc1cc(CC(N)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12

nearest known ligand 0.56

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 8/20 0.56
ROCK2 O75116 1/20 0.55
CYP3A4 P08684 1/20 0.55
CALCA P06881 11/20 0.53
RAMP1 O60894 7/20 0.52
MRGPRX2 Q96LB1 1/20 0.48

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
SCHEMBL4587481 0.90 CALCA (0.63) CALCRLROCK2CYP3A4CALCA
SCHEMBL18815019 0.89 CALCRL (0.48) CALCRLROCK2CYP3A4CALCARAMP1
SCHEMBL4862077 0.85 CYP3A4 (0.48) CALCRLROCK2CYP3A4CALCA
SCHEMBL4852728 0.85 CALCRL (0.52) CALCRLROCK2CYP3A4CALCA
SCHEMBL4857840 0.84 ROCK2 (0.52) CALCRLROCK2CYP3A4CALCARAMP1
SCHEMBL4862848 0.84 CALCRL (0.53) CALCRLCALCA
SCHEMBL5658082 0.83 CYP3A4 (0.71) CALCRLROCK2CYP3A4
SCHEMBL3540726 0.83 RAMP1 (0.57) CALCRLCALCARAMP1MRGPRX2
SCHEMBL18822515 0.83 CALCRL (0.67) CALCRLCALCARAMP1MRGPRX2
SCHEMBL3540724 0.83 RAMP1 (0.57) CALCRLCALCARAMP1MRGPRX2

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 16 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-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
EP-1539766-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Company (US) 2005-06-15 EP 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
WO-2003104236-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-12-18 WO claimed
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 EP 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
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 (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 CALCRL 3/4885ROCK2 4518/4885CYP3A4 1053/4885
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR CALCRL 1/4885ROCK2 2945/4885CYP3A4 3269/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL CALCRL 3/4885ROCK2 1680/4885CYP3A4 3634/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR CALCRL 1/4885ROCK2 2945/4885CYP3A4 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.