SCHEMBL4593209

SCHEMBL4593209

CC(C)(C)OC(=O)n1ncc2cc(CC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)[N+]3(C4CCNCC4)CCCCC3)ccc21

nearest known ligand 0.51

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.51
CYP3A4 P08684 1/20 0.41

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
SCHEMBL3602916 0.86 CALCRL (0.65) CALCRLCYP3A4
SCHEMBL4720735 0.82 CALCRL (0.55) CALCRL
SCHEMBL4593150 0.79 CALCRL (0.58) CALCRLCYP3A4
SCHEMBL5780360 0.78 CALCRL (0.58) CALCRLCYP3A4
SCHEMBL4594168 0.78 CALCRL (0.69) CALCRL
SCHEMBL3595869 0.78 CALCRL (0.54) CALCRLCYP3A4
SCHEMBL18315911 0.77 CALCRL (0.64) CALCRLCYP3A4
SCHEMBL6223333 0.76 CALCRL (0.60) CALCRLCYP3A4
SCHEMBL5780411 0.76 CALCRL (0.67) CALCRLCYP3A4
SCHEMBL4586769 0.76 CALCRL (0.51) CALCRL

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