SCHEMBL3968073

SCHEMBL3968073

CC(C)(C)OC(=O)N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1

nearest known ligand 0.59

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CALCRL Q16602 17/20 0.59
RAMP1 O60894 6/20 0.58
ITGB3 P05106 1/20 0.52
ITGA2B P08514 1/20 0.52
TGM2 P21980 2/20 0.51
CALCA P06881 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
SCHEMBL3956806 0.90 TGM2 (0.53) CALCRLRAMP1ITGB3ITGA2BTGM2
SCHEMBL3960243 0.90 ITGB3 (0.61) ITGB3ITGA2BTGM2
SCHEMBL6605713 0.88 CALCRL (0.57) CALCRLRAMP1TGM2CALCA
SCHEMBL6679174 0.88 CALCRL (0.57) CALCRLRAMP1TGM2CALCA
SCHEMBL3957211 0.88 CALCRL (0.57) CALCRLRAMP1TGM2CALCA
SCHEMBL6679177 0.88 CALCRL (0.57) CALCRLRAMP1TGM2CALCA
SCHEMBL3957692 0.87 TGM2 (0.63) ITGB3ITGA2BTGM2
SCHEMBL3957907 0.86 CALCRL (0.56) CALCRLRAMP1TGM2CALCA
SCHEMBL3960060 0.86 CALCRL (0.72) CALCRLRAMP1TGM2CALCA
SCHEMBL3960049 0.86 CALCRL (0.72) CALCRLRAMP1TGM2CALCA

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 255/4885RAMP1 354/4885ITGB3 2247/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 CALCRL 276/4885RAMP1 434/4885ITGB3 1868/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS CALCRL 364/4885RAMP1 459/4885ITGB3 1400/4885
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 CALCRL 276/4885RAMP1 434/4885ITGB3 1868/4885

“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.