SCHEMBL4302162

SCHEMBL4302162

COc1ccc2[nH]cc(CC(NC(=O)OCc3cnc4ccccc4c3)C(=O)NCC3CC(Br)=NO3)c2c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 13/20 1.00
SIRT2 Q8IXJ6 1/20 0.45
SIRT1 Q96EB6 1/20 0.45
SIRT3 Q9NTG7 1/20 0.45
MAPT P10636 2/20 0.44
LMNA P02545 1/20 0.44
CCKBR P32239 1/20 0.42
NMBR P28336 2/20 0.42
GAA P10253 1/20 0.42
HTT P42858 1/20 0.42

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
SCHEMBL4298214 0.92 TGM2 (1.00) TGM2MAPTLMNANMBRGAA
SCHEMBL4401238 0.91 TGM2 (1.00) TGM2MAPTLMNACCKBRNMBR
SCHEMBL4395231 0.91 TGM2 (1.00) TGM2MAPTLMNACCKBRNMBR
SCHEMBL13934068 0.91 TGM2 (1.00) TGM2MAPTLMNACCKBRNMBR
SCHEMBL1091920 0.91 TGM2 (1.00) TGM2MAPTLMNACCKBRNMBR
SCHEMBL9825335 0.83 TGM2 (0.81) TGM2SIRT2SIRT1SIRT3MAPT
SCHEMBL4931009 0.82 TGM2 (0.86) TGM2MAPTLMNANMBRGAA
SCHEMBL4597486 0.82 TGM2 (0.86) TGM2MAPTLMNANMBRGAA
SCHEMBL14070447 0.82 TGM2 (0.86) TGM2MAPTLMNANMBRGAA
SCHEMBL4395083 0.82 TGM2 (1.00) TGM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090312272-A1 Transglutaminase inhibitors and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY; AND THE WASHINGTON UNIVERSITY 2009-12-17 US claimed
US-20090042806-A1 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2009-02-12 US claimed
EP-1931205-A2 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2008-06-18 EP claimed
WO-2007025247-A2 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2007-03-01 WO claimed
US-20060052308-A1 Administering to a patient an effective dose of [(S)-1-[(3-Bromo-4,5-dihydro-isoxazol-5-ylmethyl)-methyl-carbamoyl]-2-(4-hydroxy-phenyl)-ethyl]-carbamic acid benzyl ester; treatment of glioblastoma, meningioma, melanoma and colon cancer THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2006-03-09 US claimed
US-8871718-B2 Transglutaminase inhibitors and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2014-10-28 US disclosed
US-8470782-B2 Transglutaminase inhibitors and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2013-06-25 US disclosed
US-20130102633-A1 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2013-04-25 US disclosed
US-20090312272-A1 Transglutaminase inhibitors and methods of use thereof THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY; AND THE WASHINGTON UNIVERSITY 2009-12-17 US disclosed
US-7579313-B2 Administering to a patient an effective dose of [(S)-1-[(3-Bromo-4,5-dihydro-isoxazol-5-ylmethyl)-methyl-carbamoyl]-2-(4-hydroxy-phenyl)-ethyl]-carbamic acid benzyl ester; treatment of glioblastoma, meningioma, melanoma and colon cancer THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2009-08-25 US disclosed
US-20090042806-A1 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2009-02-12 US disclosed
US-20060052308-A1 Administering to a patient an effective dose of [(S)-1-[(3-Bromo-4,5-dihydro-isoxazol-5-ylmethyl)-methyl-carbamoyl]-2-(4-hydroxy-phenyl)-ethyl]-carbamic acid benzyl ester; treatment of glioblastoma, meningioma, melanoma and colon cancer THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2006-03-09 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-20090042806-A1 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF TGM2, TGM3, TGM1 TGM2 1/4885SIRT2 3531/4885SIRT1 3717/4885
US-20130102633-A1 TRANSGLUTAMINASE INHIBITORS AND METHODS OF USE THEREOF TGM2, TGM3, TGM1 TGM2 1/4885SIRT2 3531/4885SIRT1 3717/4885
US-20060052308-A1 Administering to a patient an effective dose of [(S)-1-[(3-Bromo-4,5-dihydro-isoxazol-5-ylmethyl)-methyl-carbamoyl]-2-(4-hydroxy-phenyl)-ethyl]-carbamic acid benzyl ester; treatment of glioblastoma, meningioma, melanoma and colon cancer MGMT, GMFG, HNMT TGM2 5/4885SIRT2 1101/4885SIRT1 907/4885
US-20090312272-A1 Transglutaminase inhibitors and methods of use thereof TGM2, TGM3, TGM1 TGM2 1/4885SIRT2 3531/4885SIRT1 3717/4885

“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.