SCHEMBL4201622

SCHEMBL4201622

Nc1ncnc2c1ncn2OC(=O)[C@@H](N)COC(=O)[C@@H](N)CS

nearest known ligand 0.42

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.42
GSK3B P49841 1/20 0.41
MARS1 P56192 3/20 0.39
ADORA2A P29274 3/20 0.39
ADORA1 P30542 2/20 0.39
AHCY P23526 6/20 0.39
EGFR P00533 2/20 0.38

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
SCHEMBL6897158 0.83 ALDH1A1 (0.34) ALDH1A1GSK3BMARS1ADORA2AADORA1
SCHEMBL1577868 0.81 ADORA2A (0.46) ALDH1A1GSK3BMARS1ADORA2AADORA1
SCHEMBL28077123 0.79 NNMT (0.45) ALDH1A1GSK3BMARS1AHCY
SCHEMBL9663409 0.78 MARS1 (0.58) ALDH1A1GSK3BMARS1ADORA2AADORA1
SCHEMBL9732187 0.77 ALDH1A1 (0.43) ALDH1A1GSK3BADORA2AADORA1AHCY
SCHEMBL28406873 0.75 ADORA2A (0.50) ALDH1A1GSK3BADORA2AADORA1AHCY
SCHEMBL7197911 0.75 HARS1 (0.50) ALDH1A1GSK3BMARS1
SCHEMBL28113155 0.74 GSK3B (0.51) ALDH1A1GSK3BADORA2AADORA1AHCY
SCHEMBL14125909 0.73 ADORA2A (0.51) ALDH1A1GSK3BADORA2AADORA1AHCY
SCHEMBL16485904 0.72 GSK3B (0.48) ALDH1A1GSK3BADORA2AADORA1AHCY

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8206931-B2 Methods of identifying modulators of cellular glycosylation using GTRAP3-18 THE JOHNS HOPKINS UNIVERSITY (US) 2012-06-26 US disclosed
EP-1595129-A4 METHODS OF IDENTIFYING MODULATORS OF CELLULAR GLYCOSYLATION USING GTRAP3-18 UNIV JOHNS HOPKINS (US) 2009-03-04 EP disclosed
US-20060211042-A1 Methods of identifying modulators of cellular glycosylation using gtrap3-18 NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-09-21 US disclosed
EP-1595129-A2 METHODS OF IDENTIFYING MODULATORS OF CELLULAR GLYCOSYLATION USING GTRAP3-18 THE JOHNS HOPKINS UNIVERSITY (US) 2005-11-16 EP disclosed
WO-2004065932-A2 METHODS OF IDENTIFYING MODULATORS OF CELLULAR GLYCOSYLATION USING GTRAP3-18 THE JOHNS HOPKINS UNIVERSITY (US) 2004-08-05 WO disclosed