SCHEMBL3958282

SCHEMBL3958282

CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(=O)CC3)CC2)CC1

nearest known ligand 0.43

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 13/20 0.43
CYP3A4 P08684 4/20 0.43
RAMP1 O60894 4/20 0.43
CALCA P06881 6/20 0.40
F10 P00742 1/20 0.36
GAA P10253 1/20 0.36

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
SCHEMBL6603721 0.90 CYP3A4 (0.43) CALCRLCYP3A4RAMP1CALCAF10
SCHEMBL6603725 0.90 CYP3A4 (0.43) CALCRLCYP3A4RAMP1CALCAF10
SCHEMBL3961570 0.90 CYP3A4 (0.43) CALCRLCYP3A4RAMP1CALCAF10
SCHEMBL3963884 0.82 CALCRL (0.54) CALCRLCYP3A4RAMP1CALCA
SCHEMBL3964801 0.81 CALCA (0.67) CALCRLCYP3A4RAMP1CALCA
SCHEMBL3957914 0.80 CALCRL (0.49) CALCRLCYP3A4RAMP1CALCA
SCHEMBL3959260 0.80 CALCRL (0.57) CALCRLCYP3A4RAMP1CALCA
SCHEMBL3962333 0.80 CALCRL (0.55) CALCRLCYP3A4RAMP1
SCHEMBL3961927 0.79 CALCRL (0.49) CALCRLCYP3A4RAMP1CALCA
SCHEMBL3964961 0.79 CALCRL (0.49) CALCRLCYP3A4RAMP1CALCAF10

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 10 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
EP-0927192-B1 MODIFIED AMINOACIDS, PHARMACEUTICALS CONTAINING THESE COMPOUNDS AND METHOD FOR THEIR PRODUCTION BOEHRINGER INGELHEIM PHARMA (DE) 2004-05-12 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
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production RUDOLF KLAUS (DE) 2001-11-01 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 (4 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
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS CALCRL 364/4885CYP3A4 564/4885RAMP1 459/4885
US-20010036946-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.