SCHEMBL3960912

SCHEMBL3960912

O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1

nearest known ligand 0.77

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 18/20 0.77
CYP3A4 P08684 16/20 0.77
CALCA P06881 1/20 0.75

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 0.99 CALCRL (0.79) CALCRLCYP3A4CALCA
SCHEMBL3965461 0.99 CALCRL (0.79) CALCRLCYP3A4CALCA
SCHEMBL3966792 0.96 CALCA (0.74) CALCRLCYP3A4CALCA
SCHEMBL3961749 0.95 CALCA (0.73) CALCRLCYP3A4CALCA
SCHEMBL3961983 0.95 CALCA (0.73) CALCRLCYP3A4CALCA
SCHEMBL3962038 0.95 CALCA (0.72) CALCRLCYP3A4CALCA
SCHEMBL3960053 0.94 CALCA (0.72) CALCRLCYP3A4CALCA
SCHEMBL3960144 0.94 CALCA (0.76) CALCRLCYP3A4CALCA
SCHEMBL3957647 0.94 CALCA (0.76) CALCRLCYP3A4CALCA
SCHEMBL3954214 0.93 CALCA (0.75) 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 8 patents. 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
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-1440976-B1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production BOEHRINGER INGELHEIM PHARMA (DE) 2008-07-23 EP disclosed
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production DR. KARL THOMAE GMBH (DE) 2004-10-28 US disclosed
EP-1440976-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-07-28 EP disclosed
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2003-04-10 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-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 CALCRL 276/4885CYP3A4 759/4885CALCA 463/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS CALCRL 364/4885CYP3A4 564/4885CALCA 536/4885

“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.