Sugi Predict

Sugi Predict / Compounds / SCHEMBL14526802

SCHEMBL14526802

SCHEMBL14526802

CN1CCN(C2CCN(C(=O)C(Cc3ccc4[nH]ncc4c3)NC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1

nearest known ligand 0.64

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CALCRL Q16602 11/20 0.64
▸ CYP3A4 P08684 11/20 0.64
▸ CALCA P06881 8/20 0.52

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
SCHEMBL14526804 0.98 CALCRL (0.64) CALCRLCYP3A4CALCA
SCHEMBL14526800 0.94 CALCRL (0.60) CALCRLCYP3A4CALCA
SCHEMBL14526806 0.93 CALCRL (0.74) CALCRLCYP3A4CALCA
SCHEMBL14526805 0.93 CALCRL (0.64) CALCRLCYP3A4CALCA
SCHEMBL14526803 0.93 CALCRL (0.65) CALCRLCYP3A4CALCA
SCHEMBL14526808 0.90 CYP3A4 (0.60) CALCRLCYP3A4CALCA
SCHEMBL14526801 0.88 CALCRL (0.60) CALCRLCYP3A4CALCA
SCHEMBL5660289 0.88 CALCRL (0.55) CALCRLCYP3A4
SCHEMBL3353342 0.87 CALCRL (0.54) CALCRLCYP3A4
SCHEMBL3353334 0.87 CALCRL (0.54) 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7205294-B2 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-17 — — US disclosed
US-7205294-B2 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-17 — — US disclosed