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Compound Detail

CHEMBL193421

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OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193421
Phase Preclinical
Structure Type MOL
InChI Key GAIXIJBBHRACLL-UIKOTCIDSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
0.41
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O4
MW 383.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.55

Activity Summary

Ki 10 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.07 9.07 0.9 2
Adenosine receptor A1
CHEMBL318
 Ki 8.0 8.0 10.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.92 6.915 120.0 2
Adenosine receptor A3
CHEMBL3360
 Ki 6.4 6.4 399.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.6 5.6 2500.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.53 5.53 2980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.86 nM 9.07 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 0.86 nM 9.07 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A1 Ki = 10.0 nM 8.0 Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... 22468757
Adenosine receptor A1 Ki = 120.0 nM 6.92 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 124.0 nM 6.91 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 22468757
Adenosine receptor A3 Ki = 400.0 nM 6.4 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 399.0 nM 6.4 Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed i... 22468757
Adenosine receptor A2a Ki = 2500.0 nM 5.6 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421
Adenosine receptor A2a Ki = 2530.0 nM 5.6 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 22468757
Adenosine receptor A2a Ki = 2980.0 nM 5.53 Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO ce... 22468757

Literature References

PubMed DOI Target Context # Activities
15771421 10.1021/jm049580r Adenosine receptor A3 3
22468757 10.1021/jm300087j Adenosine receptor A2a 2
22468757 10.1021/jm300087j Adenosine receptor A3 2
22468757 10.1021/jm300087j Adenosine receptor A1 2
15771421 10.1021/jm049580r Adenosine receptor A1 1
15771421 10.1021/jm049580r Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A2b 1
22468757 10.1021/jm300087j Unchecked 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
22468757 10.1021/jm300087j Adenosine receptor A2a and A3 1

Data from ChEMBL 36 via Core Engine