SCHEMBL4593909

SCHEMBL4593909

O=C([C@@H](Cc1ccc2[nH]c(C(F)(F)F)nc2c1)N1CCC(N2Cc3ccccc3NC2=O)CC1)N1CCC(N2CCCCC2)CC1

nearest known ligand 0.58

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.58
CYP3A4 P08684 9/20 0.58

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
SCHEMBL3599139 0.89 CALCRL (0.75) CALCRLCYP3A4
SCHEMBL3599128 0.89 CALCRL (0.75) CALCRLCYP3A4
SCHEMBL30231990 0.89 CALCRL (0.75) CALCRLCYP3A4
SCHEMBL3596923 0.81 CALCRL (0.59) CALCRLCYP3A4
SCHEMBL3596914 0.81 CALCRL (0.59) CALCRLCYP3A4
SCHEMBL3599807 0.79 CALCRL (0.58) CALCRLCYP3A4
SCHEMBL3599809 0.79 CALCRL (0.58) CALCRLCYP3A4
SCHEMBL3603103 0.78 CALCA (0.65) CALCRLCYP3A4
SCHEMBL30285362 0.78 CALCRL (0.90) CALCRLCYP3A4
SCHEMBL13080917 0.78 CALCRL (0.90) 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 claimed
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP claimed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO claimed