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Compound Detail

CHEMBL451058

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CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451058
Phase Preclinical
Structure Type MOL
InChI Key ISWTXTWJONWIEN-KQYNXXCUSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
-1.94
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N6O4
MW 296.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.78

Activity Summary

Ki 4 meas. best 5.73
Kd 3 meas. best 5.13
IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.73 5.73 1850.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.62 5.175 2420.0 2
Endoplasmic reticulum chaperone BiP
CHEMBL1781865
 Kd 5.13 5.13 7460.0 1
Unchecked
CHEMBL612545
 Ki 5.08 5.08 8300.0 1
Heat shock cognate 71 kDa protein
CHEMBL1275223
 Kd 4.77 4.77 16982.4 2
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 1850.0 nM 5.73 Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... 8691477
Adenosine receptor A1 Ki = 2420.0 nM 5.62 Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortic... 8691477
Endoplasmic reticulum chaperone BiP Kd = 7460.0 nM 5.13 Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis 21526763
Unchecked Ki = 8300.0 nM 5.08 Inhibition of HSP70 by fluorescence polarization assay 21526763
Unchecked IC50 = 17000.0 nM 4.77 Displacement of fluorescein labeled N6-(6-amino)hexyl-ATP-5-FAM from HSP70 by fl... 19256508
Heat shock cognate 71 kDa protein Kd = 16982.44 nM 4.77 Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi... 27119979
Heat shock cognate 71 kDa protein Kd = 17000.0 nM 4.77 Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi... 27119979
Adenosine receptor A1 Ki = 18600.0 nM 4.73 Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical ... 8691477

Literature References

PubMed DOI Target Context # Activities
8691477 10.1021/jm950267m Adenosine receptor A1 3
19256508 10.1021/jm801627a Unchecked 2
27119979 10.1021/acs.jmedchem.5b02001 Heat shock cognate 71 kDa protein 2
8691477 10.1021/jm950267m Adenosine A2 receptor 1
19256508 10.1021/jm801627a HCT-116 1
21526763 10.1021/jm101625x Endoplasmic reticulum chaperone BiP 1
21526763 10.1021/jm101625x Unchecked 1

Data from ChEMBL 36 via Core Engine