SCHEMBL2509891

SCHEMBL2509891

Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1C1O[C@H](C(O)P(=O)(O)O)[C@@H](O)[C@H]1O

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ATIC P31939 2/20 0.46
FBP1 P09467 1/20 0.46
KDM4E B2RXH2 2/20 0.44
TDP1 Q9NUW8 1/20 0.44
TP53 P04637 1/20 0.44
MAPT P10636 1/20 0.44
PLA2G2A P14555 1/20 0.42
TYMP P19971 3/20 0.42
ADORA3 P0DMS8 2/20 0.39
ADORA2A P29274 2/20 0.39
ADORA1 P30542 2/20 0.39
ALDH1A1 P00352 1/20 0.35
GAA P10253 1/20 0.35
HTT P42858 1/20 0.35
BLM P54132 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
TSHR P16473 1/20 0.35
P2RY12 Q9H244 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
SCHEMBL20099214 0.84 KDM4E (0.64) ATICFBP1KDM4ETDP1TP53
SCHEMBL17792206 0.84 KDM4E (0.64) ATICFBP1KDM4ETDP1TP53
SCHEMBL15698100 0.84 KDM4E (0.64) ATICFBP1KDM4ETDP1TP53
SCHEMBL15700258 0.84 KDM4E (0.64) ATICFBP1KDM4ETDP1TP53
SCHEMBL8718284 0.84 KDM4E (0.64) ATICFBP1KDM4ETDP1TP53
SCHEMBL850150 0.83 FBP1 (0.49) ATICFBP1KDM4ETDP1TP53
SCHEMBL22567113 0.83 ATIC (0.69) ATICFBP1KDM4ETDP1TP53
SCHEMBL22459604 0.83 ATIC (0.69) ATICFBP1KDM4ETDP1TP53
SCHEMBL21110493 0.83 ATIC (0.69) ATICFBP1KDM4ETDP1TP53
SCHEMBL73326 0.83 ATIC (0.69) ATICFBP1KDM4ETDP1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2564194-B1 METABOLIC BIOMARKERS OF AUTISM WISCONSIN ALUMNI RES FOUND (US) 2019-07-10 EP claimed
US-20120190055-A1 MOLECULE BIOMARKERS OF AUTISM STEMINA BIOMARKER DISCOVERY, INC. (US) 2012-07-26 US claimed
EP-2564194-B1 METABOLIC BIOMARKERS OF AUTISM WISCONSIN ALUMNI RES FOUND (US) 2019-07-10 EP disclosed
US-10330688-B2 Metabolic biomarkers of autism WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2019-06-25 US disclosed
US-20170192019-A1 Metabolic Biomarkers of Autism WISCONSIN ALUMNI RES FOUND (US) 2017-07-06 US disclosed
EP-2401696-B1 MAMMALIAN CELL LINE MODELS AND RELATED METHODS INTREXON CEU INC (US) 2017-06-21 EP disclosed
US-9547013-B2 Molecule biomarkers of autism WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2017-01-17 US disclosed
US-20140309186-A1 Metabolomics-Based Identification of Disease-Causing Agents GEORGIA TECH RESEARCH CORPORATION 2014-10-16 US disclosed
US-8494779-B2 Method for screening essential metabolites in growth of microorganisms KOREA ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY (KR) 2013-07-23 US disclosed
US-20120190055-A1 MOLECULE BIOMARKERS OF AUTISM STEMINA BIOMARKER DISCOVERY, INC. (US) 2012-07-26 US disclosed
US-20120191434-A1 ARTICLES OF MANUFACTURE AND METHODS FOR MODELING CHINESE HAMSTER OVARY (CHO) CELL METABOLISM GT LIFE SCIENCES, INC. (US) 2012-07-26 US disclosed
US-20110246081-A1 Metabolomics-Based Identification of Disease-Causing Agents GEORGIA TECH RESEARCH CORPORATION (US) 2011-10-06 US disclosed
US-20100143911-A1 METHOD FOR SCREENING ESSENTIAL METABOLITES IN GROWTH OF MICROORGANISMS KOREA ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY (KR) 2010-06-10 US disclosed