SCHEMBL3965461

SCHEMBL3965461

O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1

nearest known ligand 0.79

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 18/20 0.79
CYP3A4 P08684 17/20 0.79
CALCA P06881 1/20 0.74

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
SCHEMBL3963895 1.00 CALCRL (0.79) CALCRLCYP3A4CALCA
SCHEMBL3960912 0.99 CALCRL (0.77) CALCRLCYP3A4CALCA
SCHEMBL3961749 0.96 CALCA (0.73) CALCRLCYP3A4CALCA
SCHEMBL3961983 0.96 CALCA (0.73) CALCRLCYP3A4CALCA
SCHEMBL3962038 0.95 CALCA (0.72) CALCRLCYP3A4CALCA
SCHEMBL3966792 0.95 CALCA (0.74) CALCRLCYP3A4CALCA
SCHEMBL3960053 0.94 CALCA (0.72) CALCRLCYP3A4CALCA
SCHEMBL3962499 0.93 CALCRL (0.80) CALCRLCYP3A4
SCHEMBL3962408 0.93 CALCRL (0.80) CALCRLCYP3A4
SCHEMBL3957647 0.93 CALCA (0.76) CALCRLCYP3A4CALCA

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP claimed
EP-1517674-B1 PREPARATIONS FOR THE INTRANASAL APPLICATION OF SELECTED CGRP ANTAGONISTS DERIVED FROM AMINO ACIDS AND A METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA (DE) 2007-04-11 EP claimed
EP-1769790-A1 Preparations for the intranasal application of selected CGRP antagonists derived from amino acids Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2007-04-04 EP claimed
US-20060193786-A1 Pharmaceutical composition for intranasal administration containing a CGRP antagonist BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-08-31 US claimed
US-20050233980-A1 CGRP-antagonist in combination with a serotonin-reuptake inhibitor for the treatment of migraine BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 US claimed
EP-1517674-A2 PREPARATIONS FOR THE INTRANASAL APPLICATION OF SELECTED CGRP ANTAGONISTS DERIVED FROM AMINO ACIDS AND A METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-03-30 EP claimed
US-20050032783-A1 Use of CGRP antagonists in treatment and prevention of hot flushes in prostate cancer patients BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-02-10 US claimed
EP-1207884-B1 USE OF CGRP ANTAGONISTS AND CGRP RELEASE INHIBITORS FOR CONTROLLING MENOPAUSAL HOT FLASHES BOEHRINGER INGELHEIM PHARMA (DE) 2004-11-03 EP claimed
US-20040076587-A1 Pharmaceutical composition for intranasal administration containing a CGRP antagonist BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-04-22 US claimed
WO-2004000289-A2 PREPARATIONS FOR THE INTRANASAL APPLICATION OF SELECTED CGRP ANTAGONISTS DERIVED FROM AMINO ACIDS AND A METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-12-31 WO claimed
US-6521609-B1 Using such as amino acid derivatives or serotonin receptor agonists; side effect reduction BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-02-18 US claimed
US-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2009-06-25 US disclosed
US-7498325-B2 Modified amino acids, pharmaceuticals containing these compounds and method for their production KARL THOMAS GMBH (DE) 2009-03-03 US disclosed
EP-1517674-B1 PREPARATIONS FOR THE INTRANASAL APPLICATION OF SELECTED CGRP ANTAGONISTS DERIVED FROM AMINO ACIDS AND A METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA (DE) 2007-04-11 EP disclosed
EP-1769790-A1 Preparations for the intranasal application of selected CGRP antagonists derived from amino acids Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2007-04-04 EP disclosed
US-20040076587-A1 Pharmaceutical composition for intranasal administration containing a CGRP antagonist BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-04-22 US disclosed
WO-2004000289-A2 PREPARATIONS FOR THE INTRANASAL APPLICATION OF SELECTED CGRP ANTAGONISTS DERIVED FROM AMINO ACIDS AND A METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-12-31 WO disclosed
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2003-04-10 US disclosed
US-6521609-B1 Using such as amino acid derivatives or serotonin receptor agonists; side effect reduction BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-02-18 US disclosed
US-6344449-B1 HEADACHE AND MORPHINE DEPENDENCE DR. KARL THOMAE GMBH (DE) 2002-02-05 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 (3 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-20090163480-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, CHRM1, SRMS CALCRL 255/4885CYP3A4 1258/4885CALCA 544/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS CALCRL 364/4885CYP3A4 564/4885CALCA 536/4885
US-20050233980-A1 CGRP-antagonist in combination with a serotonin-reuptake inhibitor for the treatment of migraine SLC6A4, SLC6A2, HTR3B CALCRL 26/4885CYP3A4 2585/4885CALCA 31/4885

“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.