SCHEMBL13712924

SCHEMBL13712924

COc1c(C)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1C

nearest known ligand 0.70

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.70
RAMP1 O60894 2/20 0.70
CYP3A4 P08684 1/20 0.44

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
SCHEMBL13712926 0.98 CALCRL (0.71) CALCRLRAMP1CYP3A4
SCHEMBL13712925 0.94 CALCRL (0.66) CALCRLRAMP1
SCHEMBL13712932 0.94 CALCRL (0.68) CALCRLRAMP1CYP3A4
SCHEMBL2086411 0.94 CALCRL (0.80) CALCRLRAMP1CYP3A4
SCHEMBL2086416 0.94 CALCRL (0.80) CALCRLRAMP1CYP3A4
SCHEMBL13712929 0.94 CALCRL (0.67) CALCRLRAMP1CYP3A4
SCHEMBL12773616 0.94 CALCRL (0.67) CALCRLRAMP1CYP3A4
SCHEMBL13712927 0.93 CALCRL (0.69) CALCRLRAMP1CYP3A4
SCHEMBL2086973 0.93 CALCRL (0.74) CALCRLRAMP1CYP3A4
SCHEMBL2086970 0.93 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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7582625-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-01 US disclosed
US-7582625-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-01 US disclosed
WO-2007036532-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-05 WO disclosed
US-20070072847-A1 -(4-Hydroxy-3,5-dimethyl-benzyl)-2-[4-(1-methyl-piperidin-4-yl)-piperazin-1-yl]-2-oxo-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate; headaches; non-insulin dependent diabetes; antidiabetic agents; cardiovascular/nervous system disorders; antiinflammatory agents BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-03-29 US disclosed
US-20070072847-A1 -(4-Hydroxy-3,5-dimethyl-benzyl)-2-[4-(1-methyl-piperidin-4-yl)-piperazin-1-yl]-2-oxo-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate; headaches; non-insulin dependent diabetes; antidiabetic agents; cardiovascular/nervous system disorders; antiinflammatory agents BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-03-29 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 (1 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-20070072847-A1 -(4-Hydroxy-3,5-dimethyl-benzyl)-2-[4-(1-methyl-piperidin-4-yl)-piperazin-1-yl]-2-oxo-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate; headaches; non-insulin dependent diabetes; antidiabetic agents; cardiovascular/nervous system disorders; antiinflammatory agents GPR119, HTR1D, TRPV1 CALCRL 9/4885RAMP1 55/4885CYP3A4 664/4885

“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.