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Compound Detail

CHEMBL417292

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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417292
Phase Preclinical
Structure Type MOL
InChI Key VIXCVSNTFYSXDO-DPNDMPAOSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

493.3
MW (Da)
1.32
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.40
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 C19H20IN5O3
MW 493.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.09

Activity Summary

Ki 11 meas. best 8.39
EC50 3 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 EC50 9.15 9.15 0.7 1
Adenosine receptor A3
CHEMBL256
 Ki 8.39 8.2975 4.1 4
Adenosine receptor A1
CHEMBL226
 Ki 7.46 7.46 35.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.16 7.16 69.2 2
Adenosine receptor A1
CHEMBL226
 EC50 6.66 6.66 218.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.22 6.22 601.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.07 6.07 860.0 1
Adenosine receptor A1
CHEMBL318
 EC50 6.03 6.03 940.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 EC50 = 0.7 nM 9.15 Stimulation of [35S]GTP-gamma-S, against human adenosine A3 receptor 10841798
Adenosine receptor A3 Ki = 4.1 nM 8.39 Binding affinity to adenosine A3 receptor (unknown origin) 26161251
Adenosine receptor A3 Ki = 4.13 nM 8.38 Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO ... 11392549
Adenosine receptor A3 Ki = 4.13 nM 8.38 Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HE... 10841798
Adenosine receptor A3 Ki = 9.2 nM 8.04 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A1 Ki = 35.0 nM 7.46 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 69.2 nM 7.16 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Adenosine receptor A1 Ki = 69.2 nM 7.16 Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor 10841798
Adenosine receptor A1 EC50 = 218.0 nM 6.66 Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor 10841798
Adenosine receptor A2a Ki = 601.0 nM 6.22 Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptor... 11392549
Adenosine receptor A2a Ki = 601.0 nM 6.22 Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in ra... 10841798
Adenosine receptor A2a Ki = 860.0 nM 6.07 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421
Adenosine receptor A1 EC50 = 940.0 nM 6.03 Stimulation of [35S]GTP-gamma-S, binding to adenosine A1 receptor of rat cerebra... 10841798
Adenosine receptor A2b Ki = 12100.0 nM 4.92 Displacement of [3H]- ZM-241385 from human adenosine A2B receptor expressed in H... 10841798

Literature References

PubMed DOI Target Context # Activities
10841798 10.1021/jm9905965 Adenosine receptor A1 5
10841798 10.1021/jm9905965 Adenosine receptor A3 3
15771421 10.1021/jm049580r Adenosine receptor A3 3
26161251 10.1039/C2MD20348K Adenosine receptor A3 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
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A3 1
10841798 10.1021/jm9905965 Adenosine receptor A2a 1
10841798 10.1021/jm9905965 Adenosine receptor A2b 1
10841798 10.1021/jm9905965 Adenosine receptors; A1 & A3 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

Data from ChEMBL 36 via Core Engine