SCHEMBL3310522

SCHEMBL3310522

Cc1cc(CBr)cc(Br)c1Cl

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.34
CHRM1 P11229 1/20 0.34
ALOX15 P16050 1/20 0.34
MAOA P21397 1/20 0.34
TBXA2R P21731 1/20 0.34
ADRA1A P35348 1/20 0.34
HTR2B P41595 1/20 0.34
CYP4F2 P78329 1/20 0.31
CYP4A11 Q02928 1/20 0.31
RAPGEF4 Q8WZA2 1/20 0.31

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
SCHEMBL671830 0.84 TRPA1 (0.33)
SCHEMBL27638283 0.83 RAPGEF4 (0.32) CYP3A4CHRM1ALOX15MAOATBXA2R
SCHEMBL3310038 0.81 ALOX15 (0.38) CYP3A4CHRM1ALOX15MAOATBXA2R
SCHEMBL670235 0.77 CYP3A4 (0.33) CYP3A4
SCHEMBL9368877 0.77
SCHEMBL31076513 0.74
SCHEMBL16637264 0.74 ALDH1A1 (0.33) ALOX15
SCHEMBL13550088 0.72 RAPGEF4 (0.43) CYP3A4CHRM1ALOX15MAOATBXA2R
SCHEMBL13550070 0.72 CYP3A4 (0.40) CYP3A4CHRM1ALOX15MAOATBXA2R
SCHEMBL13550042 0.72 CYP3A4 (0.40) CYP3A4CHRM1ALOX15MAOATBXA2R

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 6 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
EP-1558600-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-08-03 EP disclosed
WO-2004037810-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 WO 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 CYP3A4 1238/4885CHRM1 70/4885ALOX15 2174/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CYP3A4 1238/4885CHRM1 70/4885ALOX15 2174/4885

“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.