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Compound Detail

CHEMBL283057

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283057
Phase Preclinical
Structure Type MOL
InChI Key GOFNEDUSCHPEBQ-RGUAOFKASA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
-0.45
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.55
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 C14H17ClN6O3
MW 352.78
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.21

Activity Summary

Ki 12 meas. best 8.66
EC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.66 8.51 2.2 3
Adenosine receptor A3
CHEMBL1075269
 Ki 7.31 7.31 49.0 1
Adenosine receptor A1
CHEMBL3688
 Ki 7.26 7.26 55.3 1
Adenosine receptor A3
CHEMBL3360
 Ki 6.8 6.8 160.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.09 6.09 805.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.68 5.68 2100.0 2
Adenosine receptor A2a
CHEMBL2115
 Ki 4.69 4.69 20400.0 1
Adenosine receptor A3
CHEMBL256
 EC50 4.59 4.59 25500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 2.2 nM 8.66 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 2.2 nM 8.66 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A3 Ki = 6.19 nM 8.21 Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... 11392549
Adenosine receptor A3 Ki = 49.0 nM 7.31 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A1 Ki = 55.3 nM 7.26 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A3 Ki = 160.0 nM 6.8 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 160.0 nM 6.8 Displacement of radioligand from rat A3 adenosine receptor 18424135
Adenosine receptor A1 Ki = 805.0 nM 6.09 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Adenosine receptor A1 Ki = 805.0 nM 6.09 Displacement of radioligand from rat adenosine A1 receptor 18424135
Adenosine receptor A1 Ki = 2100.0 nM 5.68 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 2100.0 nM 5.68 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135
Adenosine receptor A2a Ki = 20400.0 nM 4.69 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamid... 18424135
Adenosine receptor A3 EC50 = 25500.0 nM 4.59 Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gam... 11392549

Literature References

PubMed DOI Target Context # Activities
15771421 10.1021/jm049580r Adenosine receptor A3 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A1 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2a 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A3 3
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A3 2
18424135 10.1016/j.bmcl.2008.04.001 Unchecked 2
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A1 1
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A2a 1
11985476 10.1021/jm010538v P2Y purinoceptor 1 1
15771421 10.1021/jm049580r Adenosine receptor A1 1
15771421 10.1021/jm049580r Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A2b 1
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptors; A1 & A3 1
26161251 10.1039/C2MD20348K Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine