SCHEMBL3961748

SCHEMBL3961748

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

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 12/20 0.61
CALCRL Q16602 2/20 0.58
ITGB3 P05106 2/20 0.57
ITGA2B P08514 2/20 0.57
DPP4 P27487 2/20 0.55
DPP8 Q6V1X1 1/20 0.55
TGM6 O95932 1/20 0.54
F13A1 P00488 1/20 0.54
TGM1 P22735 1/20 0.54
PRSS1 P07477 1/20 0.52
PRSS2 P07478 1/20 0.52
PRSS3 P35030 1/20 0.52
TPSAB1 Q15661 1/20 0.52

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
SCHEMBL27456656 1.00 TGM2 (0.61) TGM2CALCRLITGB3ITGA2BDPP4
SCHEMBL3964344 0.88 TGM2 (0.58) TGM2ITGB3ITGA2BTGM6F13A1
SCHEMBL15630622 0.85 TGM2 (0.75) TGM2DPP4DPP8TGM6F13A1
SCHEMBL3957692 0.85 TGM2 (0.63) TGM2ITGB3ITGA2BTGM6F13A1
SCHEMBL6792014 0.84 ITGB3 (0.70) TGM2ITGB3ITGA2BTGM6F13A1
SCHEMBL3960243 0.83 ITGB3 (0.61) TGM2ITGB3ITGA2BTGM6F13A1
SCHEMBL7294359 0.82 DPP4 (0.58) TGM2DPP4DPP8TGM6F13A1
Hydrochloric Acid SCHEMBL6767096 0.81 DPP4 (0.58) TGM2DPP4DPP8TGM6F13A1
SCHEMBL15630554 0.80 TGM2 (0.73) TGM2DPP4DPP8TGM6F13A1
SCHEMBL3958032 0.80 DPP8 (0.67) TGM2ITGB3ITGA2BDPP4DPP8

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 2173/4885CALCRL 255/4885ITGB3 2247/4885
US-20040214819-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 TGM2 1342/4885CALCRL 276/4885ITGB3 1868/4885
US-20030069231-A1 Modified aminoacids, pharmaceuticals containing these compounds and method for their production SLC1A5, NEFM, SRMS TGM2 1283/4885CALCRL 364/4885ITGB3 1400/4885
US-20010036946-A1 Modified amino acids, pharmaceuticals containing these compounds and method for their production PTMS, SRMS, OPRM1 TGM2 1342/4885CALCRL 276/4885ITGB3 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.