SCHEMBL15568639

SCHEMBL15568639

S=c1[nH]cc(-c2ccncc2)[nH]1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 1.00
GFER P55789 2/20 0.64
KDM4E B2RXH2 1/20 0.64
GAA P10253 1/20 0.64
MAPT P10636 2/20 0.51
ALDH1A1 P00352 1/20 0.51
POLB P06746 1/20 0.51
CACNA1B Q00975 1/20 0.51
APBA1 Q02410 1/20 0.51
MCL1 Q07820 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
GCGR P47871 1/20 0.42
PDPK1 O15530 1/20 0.42
LMNA P02545 1/20 0.40
CDC7 O00311 4/20 0.40
NFATC1 O95644 1/20 0.39
GSK3B P49841 1/20 0.39
DYRK1A Q13627 1/20 0.39
NPY5R Q15761 1/20 0.38
IMPDH2 P12268 1/20 0.35

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
SCHEMBL258911 0.78 GAA (1.00) HDAC8GFERKDM4EGAAMAPT
Hydrochloric Acid SCHEMBL3342876 0.77 GAA (0.96) HDAC8GFERKDM4EGAAMAPT
SCHEMBL3343038 0.75 GFER (0.64) HDAC8GFERKDM4EGAAMAPT
SCHEMBL3344780 0.75 GAA (0.64) HDAC8GFERKDM4EGAAMAPT
SCHEMBL3343853 0.75 GFER (0.64) HDAC8GFERKDM4EGAAMAPT
SCHEMBL17549804 0.75 HDAC8 (0.60) HDAC8KDM4EMAPTALDH1A1GCGR
SCHEMBL3349475 0.75 HDAC8 (0.59) HDAC8GFERKDM4EGAAMAPT
SCHEMBL3343847 0.71 ALDH1A1 (0.58) HDAC8GFERKDM4EGAAMAPT
SCHEMBL638777 0.71 GFER (0.58) HDAC8GFERKDM4EGAAMAPT
SCHEMBL638407 0.71 GFER (0.58) HDAC8GFERKDM4EGAAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180051314-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2018-02-22 US disclosed
US-20180051314-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2018-02-22 US disclosed
US-9745613-B2 Compounds, substrates and methods related to histone deacetylases THE BROAD INSTITUTE, INC. (US) 2017-08-29 US disclosed
US-9745613-B2 Compounds, substrates and methods related to histone deacetylases THE BROAD INSTITUTE, INC. (US) 2017-08-29 US disclosed
EP-2885306-B1 IMIDAZO[2,1]THIAZOL-3-ONE DERIVATIVES USEFUL AS DIAGNOSTIC AGENTS FOR ALZHEIMER'S DISEASE HOFFMANN LA ROCHE (CH) 2016-06-01 EP disclosed
US-20160060679-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-03-03 US disclosed
US-20160060679-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-03-03 US disclosed
EP-2885306-A1 IMIDAZO[2,1]THIAZOL-3-ONE DERIVATIVES USEFUL AS DIAGNOSTIC AGENTS FOR ALZHEIMER'S DISEASE F. Hoffmann-La Roche AG (CH) 2015-06-24 EP disclosed
US-20150157739-A1 Imidazo[2,1]thiazol-3-one derivatives HOFFMANN-LA ROCHE INC. (US) 2015-06-11 US disclosed
WO-2014026881-A1 IMIDAZO[2,1]THIAZOL-3-ONE DERIVATIVES USEFUL AS DIAGNOSTIC AGENTS FOR ALZHEIMER'S DISEASE F. HOFFMANN-LA ROCHE AG (CH) 2014-02-20 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 (3 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-20180051314-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES HDAC1, HDAC11, HDAC10 HDAC8 18/4885GFER 4754/4885KDM4E 484/4885
US-20160060679-A1 COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES HDAC1, HDAC11, HDAC10 HDAC8 20/4885GFER 4729/4885KDM4E 539/4885
US-20150157739-A1 Imidazo[2,1]thiazol-3-one derivatives MAPT, SNCA, PARK7 HDAC8 3045/4885GFER 3102/4885KDM4E 4876/4885

“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.