SCHEMBL4594481

SCHEMBL4594481

Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(OC(=O)O)CC3)CC2)cc(C)c1OCc1ccccc1

nearest known ligand 0.68

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.68
RAMP1 O60894 2/20 0.68
CYP3A4 P08684 3/20 0.42

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
SCHEMBL5162050 0.94 CALCRL (0.65) CALCRLRAMP1CYP3A4
SCHEMBL2087418 0.92 CALCRL (0.69) CALCRLRAMP1CYP3A4
SCHEMBL5165549 0.91 CALCRL (0.81) CALCRLRAMP1CYP3A4
SCHEMBL10024353 0.91 CALCRL (0.82) CALCRLRAMP1CYP3A4
SCHEMBL2086399 0.90 CALCRL (0.63) CALCRLRAMP1CYP3A4
SCHEMBL2087350 0.90 CALCRL (0.66) CALCRLRAMP1CYP3A4
SCHEMBL2087682 0.90 CALCRL (0.68) CALCRLRAMP1CYP3A4
SCHEMBL2088629 0.88 CALCRL (0.65) CALCRLRAMP1
SCHEMBL2088632 0.88 CALCRL (0.65) CALCRLRAMP1
SCHEMBL2086189 0.88 CALCRL (0.63) CALCRLRAMP1

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-1931647-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-06-18 EP disclosed
WO-2007036532-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-05 WO disclosed
EP-1770086-A1 Selected CGRP antagonists, process for their preparation as well as their use as medicaments Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2007-04-04 EP disclosed