SCHEMBL3959484

SCHEMBL3959484

Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(n3cc(-c4ccc(-c5ccccc5)cc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br

nearest known ligand 0.60

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 16/20 0.60
CYP3A4 P08684 7/20 0.60
CALCA P06881 4/20 0.51
RAMP1 O60894 1/20 0.49

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
SCHEMBL3964446 0.98 CALCRL (0.62) CALCRLCYP3A4CALCARAMP1
SCHEMBL4144060 0.98 CALCRL (0.62) CALCRLCYP3A4CALCARAMP1
SCHEMBL3956588 0.94 CALCRL (0.56) CALCRLCYP3A4CALCA
SCHEMBL3964561 0.93 CALCRL (0.69) CALCRLCYP3A4CALCARAMP1
SCHEMBL3959175 0.93 CALCRL (0.58) CALCRLCYP3A4CALCARAMP1
SCHEMBL3964919 0.93 CALCRL (0.58) CALCRLCYP3A4CALCA
SCHEMBL3960484 0.92 CALCRL (0.71) CALCRLCYP3A4CALCARAMP1
SCHEMBL3962059 0.92 CALCRL (0.71) CALCRLCYP3A4CALCARAMP1
SCHEMBL3960238 0.92 CALCRL (0.55) CALCRLCYP3A4CALCARAMP1
SCHEMBL3964340 0.91 CALCRL (0.57) CALCRLCYP3A4CALCARAMP1

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.