Sugi Predict

Sugi Predict / Compounds / SCHEMBL4585961

SCHEMBL4585961

SCHEMBL4585961

O=C(NC(Cn1ccc(OCc2ccccc2)cc1=O)C(=O)[N+]1(C2CCNCC2)CCCCC1)N1CCC(N2Cc3ccccc3NC2=O)CC1

nearest known ligand 0.47

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CALCRL Q16602 18/20 0.47
▸ CYP3A4 P08684 15/20 0.47
▸ CALCA P06881 1/20 0.44

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
SCHEMBL3751475 0.84 CALCRL (0.63) CALCRLCYP3A4
SCHEMBL6135930 0.77 CALCRL (0.55) CALCRL
SCHEMBL4586249 0.77 CALCRL (0.59) CALCRLCYP3A4CALCA
SCHEMBL14503767 0.76 CALCRL (0.51) CALCRLCYP3A4
SCHEMBL3598569 0.75 CALCRL (0.65) CALCRLCYP3A4
SCHEMBL4594152 0.74 CALCRL (0.57) CALCRL
SCHEMBL4594168 0.73 CALCRL (0.69) CALCRL
SCHEMBL5597526 0.73 CALCA (0.47) CALCRLCYP3A4CALCA
SCHEMBL4585560 0.73 CALCRL (0.68) CALCRL
SCHEMBL4586769 0.73 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