SCHEMBL3044116

SCHEMBL3044116

O=C(N[C@@H](Cc1ccccc1)C(=O)C(=O)CBr)OCc1ccccc1

nearest known ligand 0.60

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 2/20 0.60
CTSL P07711 4/20 0.58
CTSB P07858 4/20 0.58
CTSS P25774 2/20 0.58
CTSK P43235 2/20 0.58
ALDH1A1 P00352 1/20 0.57
ALOX15 P16050 1/20 0.57
CAPN1 P07384 2/20 0.56
CTRB1 P17538 2/20 0.56

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
SCHEMBL6825534 0.89 CAPN1 (0.74) CTSLCTSBCTSSCTSKCAPN1
SCHEMBL8617156 0.88 TACR1 (0.61) TACR1CTSLCTSBCTSSCTSK
SCHEMBL7293242 0.86 TACR1 (0.60) TACR1CTSLCTSBCTSSCTSK
SCHEMBL7293246 0.86 TACR1 (0.60) TACR1CTSLCTSBCTSSCTSK
SCHEMBL6330507 0.86 TACR1 (0.62) TACR1CTSLCTSBCTSSCTSK
SCHEMBL7327386 0.86 TACR1 (0.62) TACR1CTSLCTSBCTSSCTSK
SCHEMBL8699187 0.86 TACR1 (0.65) TACR1CTSLCTSBCTSSCTSK
SCHEMBL7165055 0.86 CTSK (0.66) CTSLCTSBCTSSCTSKCAPN1
SCHEMBL29550348 0.85 TACR1 (0.64) TACR1CTSLCTSBCTSSCTSK
SCHEMBL7318249 0.84 ITGB3 (0.60) TACR1CTSLCTSBCTSSCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012153125-A1 NOVEL COMPOUNDS AND METHODS FOR USE IN MEDICINE ASTON UNIVERSITY (GB) 2012-11-15 WO disclosed
US-7723307-B2 Amino acid derivatives and pharmaceutical uses thereof ASTON UNIVERSITY (GB) 2010-05-25 US disclosed
US-20080200511-A1 Novel Compounds and Methods of Using the Same ASTON UNIVERSITY (GB) 2008-08-21 US disclosed
EP-1648924-B1 DIPEPTIDE TRANSGLUTAMINASE INHIBITORS AND METHODS OF USING THE SAME UNIV ASTON (GB) 2008-07-30 EP disclosed
EP-1648924-A2 DIPEPTIDE TRANSGLUTAMINASE INHIBITORS AND METHODS OF USING THE SAME The Nottingham Trent University (GB) 2006-04-26 EP disclosed
WO-2004113363-A2 DIPEPTIDE TRANSGLUTAMINASE INHIBITORS AND METHODS OF USING THE SAME THE NOTTINGHAM TRENT UNIVERSITY (GB) 2004-12-29 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 (1 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-20080200511-A1 Novel Compounds and Methods of Using the Same F3, IL4I1, TPMT TACR1 896/4885CTSL 2160/4885CTSB 1003/4885

“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.