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Compound Detail

CHEMBL516197

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Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516197
Phase Preclinical
Structure Type MOL
InChI Key DVGWFQILDUEEGX-UUOKFMHZSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
-2.40
ALogP
10
HBA
5
HBD
165.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O4
MW 282.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.93

Activity Summary

Kd 6 meas. best 5.17
Ki 3 meas. best 5.35
IC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.35 5.35 4460.0 1
Endoplasmic reticulum chaperone BiP
CHEMBL1781865
 Kd 5.17 5.01 6800.0 2
Heat shock cognate 71 kDa protein
CHEMBL1275223
 Kd 5.16 5.16 6918.3 2
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9400.0 1
Unchecked
CHEMBL612545
 Kd 4.96 4.96 11000.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 4.62 4.62 24100.0 1
Adenosine deaminase
CHEMBL2966
 Ki 4.05 4.05 89500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4460.0 nM 5.35 Inhibition of HSP70 by fluorescence polarization assay 21526763
Endoplasmic reticulum chaperone BiP Kd = 6800.0 nM 5.17 Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis 21526763
Heat shock cognate 71 kDa protein Kd = 6918.31 nM 5.16 Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi... 27119979
Heat shock cognate 71 kDa protein Kd = 7000.0 nM 5.16 Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi... 27119979
Unchecked IC50 = 9400.0 nM 5.03 Displacement of fluorescein labeled N6-(6-amino)hexyl-ATP-5-FAM from HSP70 by fl... 19256508
Unchecked Kd = 11000.0 nM 4.96 Binding affinity to HSP70 by Biocore direct binding assay 19256508
Unchecked Kd = 11000.0 nM 4.96 Binding affinity to HSP70 by surface plasmon resonance analysis 21526763
Endoplasmic reticulum chaperone BiP Kd = 14140.0 nM 4.85 Binding affinity to Grp78 by isothermal titration calorimetric analysis 21526763
Adenosine receptor A2a Ki = 24100.0 nM 4.62 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Adenosine deaminase Ki = 89500.0 nM 4.05 Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysi... 21138280

Literature References

PubMed DOI Target Context # Activities
19256508 10.1021/jm801627a Unchecked 5
20921305 10.1128/aac.01029-10 Bacillus anthracis 3
21526763 10.1021/jm101625x Endoplasmic reticulum chaperone BiP 2
21526763 10.1021/jm101625x Unchecked 2
27119979 10.1021/acs.jmedchem.5b02001 Heat shock cognate 71 kDa protein 2
10021935 10.1016/s0960-894x(98)00703-3 ADMET 1
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1
7707320 10.1021/jm00007a014 Adenosine receptor A3 1
19256508 10.1021/jm801627a HCT-116 1
21138280 10.1021/jm101286g Adenosine deaminase 1
20921305 10.1128/aac.01029-10 J774.A1 1
21526763 10.1021/jm101625x HCT-116 1

Data from ChEMBL 36 via Core Engine