SCHEMBL439919

SCHEMBL439919

CC(C)(C)OC(=O)NCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KLK7 P49862 2/20 0.61
KLK5 Q9Y337 2/20 0.61
MAPT P10636 3/20 0.60
FOLH1 Q04609 2/20 0.54
ITGB3 P05106 1/20 0.54
ITGA2B P08514 1/20 0.54
POLB P06746 1/20 0.53
MAPK1 P28482 1/20 0.53
SYK P43405 1/20 0.52
CA1 P00915 1/20 0.52
CA2 P00918 1/20 0.52
PAX8 Q06710 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
MEN1 O00255 1/20 0.51
KMT2A Q03164 1/20 0.51
NPSR1 Q6W5P4 1/20 0.51

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
SCHEMBL439918 1.00 KLK7 (0.61) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL440526 0.98 KLK7 (0.59) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL440527 0.98 KLK7 (0.59) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL29460388 0.96 KLK7 (0.61) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL9706024 0.95 KLK7 (0.60) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL9051618 0.94 FOLH1 (0.62) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL15966718 0.94 FOLH1 (0.62) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL18789039 0.92 FOLH1 (0.62) FOLH1CA1CA2
SCHEMBL30544856 0.91 KLK7 (0.63) KLK7KLK5MAPTFOLH1ITGB3
SCHEMBL27497192 0.91 KLK7 (0.63) KLK7KLK5MAPTFOLH1ITGB3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120064002-A1 Enantiomer-pure (4S,8S)- and (4R,8R)-4-p-Nitrobenzyl-8-methyl-3,6,9-triaza-3N,6N,9N-tricarboxymethyl-1,11-undecanedioic Acid and Derivatives Thereof, Process for their Production and Use for the Production of Pharmaceutical Agents LEHMANN LUTZ (DE) 2012-03-15 US disclosed
US-20040208828-A1 Enantiomer-pure (4S,8S)- and (4R,8R)-4-p-nitrobenzyl-8-methyl-3,6,9-triaza-3N,6N,9N-tricarboxymethyl-1,11-undecanedioic acid and derivatives thereof, process for their production and use for the production of pharmaceutical agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2004-10-21 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 (2 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-20040208828-A1 Enantiomer-pure (4S,8S)- and (4R,8R)-4-p-nitrobenzyl-8-methyl-3,6,9-triaza-3N,6N,9N-tricarboxymethyl-1,11-undecanedioic acid and derivatives thereof, process for their production and use for the production of pharmaceutical agents CYP4B1, CYP2B6, UGT2B7 KLK7 2191/4885KLK5 2995/4885MAPT 2146/4885
US-20120064002-A1 Enantiomer-pure (4S,8S)- and (4R,8R)-4-p-Nitrobenzyl-8-methyl-3,6,9-triaza-3N,6N,9N-tricarboxymethyl-1,11-undecanedioic Acid and Derivatives Thereof, Process for their Production and Use for the Production of Pharmaceutical Agents CYP4B1, CYP2B6, UGT2B7 KLK7 2019/4885KLK5 2842/4885MAPT 2099/4885

“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.