SCHEMBL3957692

SCHEMBL3957692

CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1

nearest known ligand 0.63

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 18/20 0.63
TGM6 O95932 1/20 0.58
F13A1 P00488 1/20 0.58
TGM1 P22735 1/20 0.58
ITGB3 P05106 1/20 0.57
ITGA2B P08514 1/20 0.57

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
SCHEMBL3960243 0.97 ITGB3 (0.61) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL3956806 0.89 TGM2 (0.53) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL3968073 0.87 CALCRL (0.59) TGM2ITGB3ITGA2B
SCHEMBL19707914 0.87 ITGB3 (0.62) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL21009799 0.87 ITGB3 (0.62) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL28290512 0.86 ITGB3 (0.61) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL28290510 0.86 ITGB3 (0.61) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL3961748 0.85 TGM2 (0.61) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL27456656 0.85 TGM2 (0.61) TGM2TGM6F13A1TGM1ITGB3
SCHEMBL6766563 0.84 ITGB3 (0.65) TGM2TGM6F13A1TGM1ITGB3

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 11 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
EP-0927192-A1 MODIFIED AMINOACIDS, PHARMACEUTICALS CONTAINING THESE COMPOUNDS AND METHOD FOR THEIR PRODUCTION Dr. Karl Thomae GmbH (DE) 1999-07-07 EP disclosed
WO-1998011128-A1 MODIFIED AMINOACIDS, PHARMACEUTICALS CONTAINING THESE COMPOUNDS AND METHOD FOR THEIR PRODUCTION DR. KARL THOMAE GMBH (DE) 1998-03-19 WO 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 TGM2 2173/4885TGM6 2414/4885F13A1 83/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 TGM2 1342/4885TGM6 1507/4885F13A1 75/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS TGM2 1283/4885TGM6 1316/4885F13A1 87/4885
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 TGM2 1342/4885TGM6 1507/4885F13A1 75/4885

“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.