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SCHEMBL4492582

SCHEMBL4492582

CN1CCN(C2CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1

nearest known ligand 0.78

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CALCRL Q16602 20/20 0.78
▸ RAMP1 O60894 2/20 0.78
▸ CYP3A4 P08684 5/20 0.42

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
SCHEMBL3310554 1.00 CALCRL (0.78) CALCRLRAMP1CYP3A4
Hydrochloric Acid SCHEMBL4487036 0.99 CALCRL (0.77) CALCRLRAMP1CYP3A4
Bromide SCHEMBL4484905 0.99 CALCRL (0.77) CALCRLRAMP1CYP3A4
Bromide SCHEMBL4487575 0.99 CALCRL (0.77) CALCRLRAMP1CYP3A4
Bromide SCHEMBL4484914 0.99 CALCRL (0.77) CALCRLRAMP1CYP3A4
Bromide SCHEMBL4487568 0.99 CALCRL (0.77) CALCRLRAMP1CYP3A4
Hydrochloric Acid SCHEMBL4487041 0.99 CALCRL (0.77) CALCRLRAMP1CYP3A4
SCHEMBL13331694 0.98 CALCRL (0.75) CALCRLRAMP1CYP3A4
SCHEMBL2910439 0.97 CALCRL (0.74) CALCRLRAMP1CYP3A4
SCHEMBL2910442 0.97 CALCRL (0.74) 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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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-20080086003-A1 1-[4-amino-3,5-dibromo-N-[[4-(2,3,4,5-tetrahydro-2(1H)-oxo-1,3-benzodiazepin-3-yl)-1-piperidinyl]carbonyl]-D-phenylalanyl]-4-(1-piperidinyl)-piperidine-p-toluenesulphonate or other inorganic organic salts; calcitonin gene related peptide-antagonist; useful for treating headache and migraine BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-04-10 — — 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-7638625-B2 Crystalline compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-29 — — 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-20080086003-A1 1-[4-amino-3,5-dibromo-N-[[4-(2,3,4,5-tetrahydro-2(1H)-oxo-1,3-benzodiazepin-3-yl)-1-piperidinyl]carbonyl]-D-phenylalanyl]-4-(1-piperidinyl)-piperidine-p-toluenesulphonate or other inorganic organic salts; calcitonin gene related peptide-antagonist; useful for treating headache and migraine BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-04-10 — — 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

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

For each of this compound's patents that has machine-readable text (5 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-20080086003-A1 1-[4-amino-3,5-dibromo-N-[[4-(2,3,4,5-tetrahydro-2(1H)-oxo-1,3-benzodiazepin-3-yl)-1-piperidinyl]carbonyl]-D-phenylalanyl]-4-(1-piperidinyl)-piperidine-p-toluenesulphonate or other inorganic organic salts; calcitonin gene related peptide-antagonist; useful for treating headache and migraine SUCNR1, TRPC1, TRPV1 CALCRL 10/4885RAMP1 629/4885CYP3A4 2589/4885
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.