SCHEMBL4079545

SCHEMBL4079545

O=C1c2ccccc2C(=O)N1NCCCBr

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.44
ALDH1A1 P00352 2/20 0.44
KDM4E B2RXH2 1/20 0.41
MAPT P10636 1/20 0.41
RAB9A P51151 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
BCHE P06276 1/20 0.39
CES1 P23141 1/20 0.39
GAA P10253 1/20 0.38
PTGS1 P23219 1/20 0.37
PTGS2 P35354 1/20 0.37
ACHE P22303 4/20 0.36
ASAH1 Q13510 1/20 0.36

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
SCHEMBL4813089 0.81 MAPT (0.45) CYP1A2ALDH1A1KDM4EMAPTRAB9A
SCHEMBL28967824 0.80 SIRT1 (0.50) CYP1A2ALDH1A1KDM4EMAPTNPSR1
SCHEMBL8227448 0.80 CYP1A2 (0.43) CYP1A2ALDH1A1KDM4EMAPTRAB9A
SCHEMBL22649169 0.80 CYP1A2 (0.43) CYP1A2ALDH1A1KDM4EMAPTRAB9A
SCHEMBL4950343 0.80 ASAH1 (0.56) CYP1A2ALDH1A1CES1ASAH1
SCHEMBL30501189 0.79 SIGMAR1 (0.44) CYP1A2ALDH1A1KDM4EMAPTRAB9A
SCHEMBL27387263 0.79 ASAH1 (0.59) CYP1A2ALDH1A1CES1ACHEASAH1
SCHEMBL28876218 0.79 CYP1A2 (0.42) CYP1A2ALDH1A1KDM4EMAPTRAB9A
SCHEMBL8873486 0.79 CYP1A2 (0.48) CYP1A2ALDH1A1KDM4EMAPTRAB9A
SCHEMBL6520637 0.77 CYP1A2 (0.47) CYP1A2ALDH1A1KDM4EMAPTRAB9A

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
EP-2073815-A1 PRODRUGS AND CONJUGATES OF THIOL- AND SELENOL- CONTAINING COMPOUNDS AND METHODS OF USE THEREOF University of Utah Research Foundation (US) 2009-07-01 EP disclosed
US-7425635-B2 Prodrugs and conjugates of thiol- and selenol-containing compounds and methods of use thereof UNIVERSITY OF UTAH RESEARCH FOUNDATION (US) 2008-09-16 US disclosed
WO-2006076337-A1 PRODRUGS AND CONJUGATES OF THIOL- AND SELENOL- CONTAINING COMPOUNDS AND METHODS OF USE THEREOF UNIVERSITY OF UTAH RESEARCH FOUNDATION (US) 2006-07-20 WO disclosed
US-20050267172-A1 Prodrugs and conjugates of thiol- and selenol-containing compounds and methods of use thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2005-12-01 US disclosed
US-6841536-B2 Prodrugs and conjugates of thiol- and selenol-containing compounds and methods of use thereof UNIVERSITY OF UTAH RESEARCH FOUNDATION (US) 2005-01-11 US disclosed
EP-1493736-A1 Prodrugs and conjugates of selenol-containing compounds and methods of use thereof University of Utah Research Foundation (US) 2005-01-05 EP disclosed
US-20030225255-A1 Use in reducing unwanted side effects of chemo- or radiotherapy of cancer, improving cardiovascular function, preventing mutagenesis, preventing initiation or progression of cancer, reducing toxic consequences of radiation exposure NATIONAL INSTITUTES OF HEALTH--DIRECTOR DEITR 2003-12-04 US disclosed
EP-1003760-A4 PRODRUGS AND CONJUGATES OF THIOL- AND SELENOL- CONTAINING COMPOUNDS AND METHODS OF USE THEREOF UNIV UTAH (US) 2002-07-03 EP disclosed
US-6340746-B1 THIOLAMINE OR SELENOLAMINE CONJUGATE WITH ANTIOXIDANT VITAMIN; NONTOXIC UNIVERSITY OF UTAH 2002-01-22 US disclosed
EP-1003760-A1 PRODRUGS AND CONJUGATES OF THIOL- AND SELENOL- CONTAINING COMPOUNDS AND METHODS OF USE THEREOF THE UNIVERSITY OF UTAH (US) 2000-05-31 EP disclosed
WO-1999007719-A1 PRODRUGS AND CONJUGATES OF THIOL- AND SELENOL- CONTAINING COMPOUNDS AND METHODS OF USE THEREOF UNIVERSITY OF UTAH (US) 1999-02-18 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 (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-20030225255-A1 Use in reducing unwanted side effects of chemo- or radiotherapy of cancer, improving cardiovascular function, preventing mutagenesis, preventing initiation or progression of cancer, reducing toxic consequences of radiation exposure SCLY, DOHH, GSTO1 CYP1A2 464/4885ALDH1A1 63/4885KDM4E 3663/4885
US-20050267172-A1 Prodrugs and conjugates of thiol- and selenol-containing compounds and methods of use thereof SCLY, SELENOI, GSTO1 CYP1A2 85/4885ALDH1A1 168/4885KDM4E 4365/4885

“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.