SCHEMBL3956331

SCHEMBL3956331

CN(C)C1CCN(C(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1

nearest known ligand 0.79

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 20/20 0.79
CYP3A4 P08684 8/20 0.79
RAMP1 O60894 3/20 0.79

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
SCHEMBL3964679 0.94 CALCRL (0.89) CALCRLCYP3A4RAMP1
SCHEMBL3956717 0.91 CALCRL (0.83) CALCRLCYP3A4RAMP1
SCHEMBL3959479 0.90 CALCRL (0.85) CALCRLCYP3A4RAMP1
SCHEMBL3959164 0.89 CALCRL (0.98) CALCRLCYP3A4RAMP1
SCHEMBL3958322 0.89 CALCRL (0.86) CALCRLCYP3A4RAMP1
SCHEMBL3960025 0.88 CALCRL (1.00) CALCRLCYP3A4RAMP1
SCHEMBL3956844 0.88 CALCRL (0.79) CALCRLCYP3A4RAMP1
SCHEMBL3963833 0.87 CALCRL (0.81) CALCRLCYP3A4RAMP1
SCHEMBL3956833 0.87 CALCRL (0.78) CALCRLCYP3A4RAMP1
SCHEMBL3964661 0.87 CALCRL (0.86) CALCRLCYP3A4RAMP1

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 7 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-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 (2 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 1258/4885RAMP1 354/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 CALCRL 276/4885CYP3A4 759/4885RAMP1 434/4885

“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.