SCHEMBL3309182

SCHEMBL3309182

CC(C)(C)OC(=O)N[C@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ACE P12821 2/20 0.49
ITGB3 P05106 2/20 0.44
ITGA2B P08514 2/20 0.44
PTPN1 P18031 1/20 0.43
PPARA Q07869 4/20 0.43
PPARG P37231 3/20 0.43
CTSL P07711 2/20 0.43
ITGB1 P05556 1/20 0.42
ITGAV P06756 1/20 0.42
ITGB5 P18084 1/20 0.42
CTSS P25774 6/20 0.41
CTSK P43235 5/20 0.41
CTSB P07858 2/20 0.41
ADRB2 P07550 2/20 0.41
ADRB1 P08588 1/20 0.41
ITGA4 P13612 2/20 0.39
ITGB7 P26010 2/20 0.39

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
SCHEMBL22444703 0.84 ACE (0.54) ACEITGB3ITGA2BPTPN1PPARA
SCHEMBL16128408 0.83 ACE (0.56) ACEITGB3ITGA2BPTPN1PPARA
SCHEMBL29186220 0.81 ACE (0.57) ACEITGB3ITGA2BPTPN1PPARA
SCHEMBL3311174 0.81 ADRB2 (0.43) PPARAPPARGITGB1ADRB2ADRB1
SCHEMBL31689496 0.80 CTSL (0.46) ACEITGB3ITGA2BPPARAPPARG
SCHEMBL5893125 0.80 ACE (0.56) ACEITGB3ITGA2BPTPN1PPARA
SCHEMBL30898974 0.80 ACE (0.56) ACEITGB3ITGA2BPTPN1PPARA
SCHEMBL16128558 0.80 ACE (0.53) ACEITGB3ITGA2BPTPN1PPARA
SCHEMBL3309663 0.79 ADRB2 (0.39) PPARAPPARGADRB2ADRB1
SCHEMBL25185813 0.79 ACE (0.59) ACEITGB3ITGA2BPTPN1PPARA

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US disclosed
US-7595312-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-09-29 US disclosed
EP-1558600-B1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA (DE) 2008-05-07 EP disclosed
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2006-04-13 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA ACE 1176/4885ITGB3 3048/4885ITGA2B 3269/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA ACE 1176/4885ITGB3 3048/4885ITGA2B 3269/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.