SCHEMBL4586137

SCHEMBL4586137

CN(c1ccc2[nH]ncc2c1)C(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)[N+]1(C2CCNCC2)CCCCC1

nearest known ligand 0.55

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.55
CYP3A4 P08684 2/20 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
SCHEMBL4672163 0.86 CALCRL (0.45) CALCRL
SCHEMBL3602809 0.84 CALCRL (0.72) CALCRLCYP3A4
SCHEMBL4593644 0.84 CALCRL (0.50) CALCRL
SCHEMBL5780360 0.80 CALCRL (0.58) CALCRLCYP3A4
SCHEMBL4586769 0.78 CALCRL (0.51) CALCRL
SCHEMBL6135930 0.76 CALCRL (0.55) CALCRL
SCHEMBL6135671 0.76 CALCRL (0.51) CALCRLCYP3A4
SCHEMBL6135609 0.75 CALCRL (0.71) CALCRL
SCHEMBL4585560 0.74 CALCRL (0.68) CALCRL
SCHEMBL3603826 0.74 CALCRL (0.73) CALCRLCYP3A4

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 3 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 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