SCHEMBL3314409

SCHEMBL3314409

CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1

nearest known ligand 0.78

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 19/20 0.78
RAMP1 O60894 1/20 0.78
CYP3A4 P08684 16/20 0.55

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
SCHEMBL3307765 0.98 CALCRL (0.75) CALCRLRAMP1CYP3A4
SCHEMBL4796344 0.97 CALCRL (0.72) CALCRLRAMP1CYP3A4
SCHEMBL3310641 0.95 CALCRL (0.70) CALCRLRAMP1CYP3A4
SCHEMBL13331514 0.95 CALCRL (0.70) CALCRLRAMP1CYP3A4
SCHEMBL3310637 0.95 CALCRL (0.70) CALCRLRAMP1CYP3A4
SCHEMBL3308863 0.94 CALCRL (0.69) CALCRLRAMP1CYP3A4
SCHEMBL3317069 0.94 CALCRL (0.69) CALCRLRAMP1CYP3A4
SCHEMBL3309040 0.94 CALCRL (0.69) CALCRLRAMP1CYP3A4
SCHEMBL14016783 0.94 CALCRL (0.69) CALCRLRAMP1CYP3A4
SCHEMBL13331516 0.94 CALCRL (0.69) CALCRLRAMP1CYP3A4

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 22 patents — showing the first 20. 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 claimed
US-20080176836-A1 benzodiazepines; 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylic acid-{(R)-1-(4-amino-3-chloro-5-ethyl-benzyl)-2-[4-(4-methyl-piperazin-1-yl)-piperidin-1-yl]-2-oxo-ethyl}-amide; RUDOLF KLAUS 2008-07-24 US claimed
EP-1558600-B1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA (DE) 2008-05-07 EP claimed
US-20080103134-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine RUDOLF KLAUS 2008-05-01 US claimed
US-20060142274-A1 Use of selected CGRP antagonists for combating menopausal hot flushes BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-06-29 US claimed
US-20060142273-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-06-29 US claimed
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 claimed
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-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-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
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
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
US-20080176836-A1 benzodiazepines; 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylic acid-{(R)-1-(4-amino-3-chloro-5-ethyl-benzyl)-2-[4-(4-methyl-piperazin-1-yl)-piperidin-1-yl]-2-oxo-ethyl}-amide; RUDOLF KLAUS 2008-07-24 US disclosed
US-20080103134-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine RUDOLF KLAUS 2008-05-01 US disclosed
US-20080103134-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine RUDOLF KLAUS 2008-05-01 US disclosed
US-20070249592-A1 Use of selected CGRP antagonists in treatment and prevention of hot flushes in prostate cancer patients RUDOLF KLAUS 2007-10-25 US disclosed
US-20060142274-A1 Use of selected CGRP antagonists for combating menopausal hot flushes BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-06-29 US disclosed
US-20060142273-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-06-29 US 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 (7 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-20080176836-A1 benzodiazepines; 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylic acid-{(R)-1-(4-amino-3-chloro-5-ethyl-benzyl)-2-[4-(4-methyl-piperazin-1-yl)-piperidin-1-yl]-2-oxo-ethyl}-amide; GABRA1, GABRA5, GABRA2 CALCRL 160/4885RAMP1 307/4885CYP3A4 444/4885
US-20080103134-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine SCN3A, HTR3A, BDKRB2 CALCRL 39/4885RAMP1 288/4885CYP3A4 3006/4885
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CALCRL 1/4885RAMP1 84/4885CYP3A4 1238/4885
US-20070249592-A1 Use of selected CGRP antagonists in treatment and prevention of hot flushes in prostate cancer patients CALCA, CALCB, BDKRB2 CALCRL 5/4885RAMP1 303/4885CYP3A4 2255/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA CALCRL 1/4885RAMP1 84/4885CYP3A4 1238/4885
US-20060142274-A1 Use of selected CGRP antagonists for combating menopausal hot flushes BDKRB2, CALCR, GRPR CALCRL 4/4885RAMP1 202/4885CYP3A4 2927/4885
US-20060142273-A1 Use of selected CGRP-antagonists in combination with other antimigraine drugs for the treatment of migraine SCN3A, HTR3A, BDKRB2 CALCRL 39/4885RAMP1 288/4885CYP3A4 3006/4885

“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.