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Compound Detail

CHEMBL284216

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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284216
Phase Preclinical
Structure Type MOL
InChI Key BUOKJEIZVUAMBO-RFFHHDCGSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
1.11
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClN5O3
MW 379.85
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.40

Activity Summary

Ki 6 meas. best 8.06
EC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.06 8.06 8.8 2
Adenosine receptor A1
CHEMBL226
 EC50 7.51 7.51 31.2 1
Adenosine receptor A1
CHEMBL318
 EC50 6.84 6.84 145.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.33 6.33 466.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.47 5.47 3390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 8.76 nM 8.06 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Adenosine receptor A1 Ki = 8.76 nM 8.06 Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor 10841798
Adenosine receptor A1 EC50 = 31.2 nM 7.51 Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor 10841798
Adenosine receptor A1 EC50 = 145.0 nM 6.84 Stimulation of [35S]GTP-gamma-S, binding to adenosine A1 receptor of rat cerebra... 10841798
Adenosine receptor A3 Ki = 466.0 nM 6.33 Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO ... 11392549
Adenosine receptor A3 Ki = 466.0 nM 6.33 Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HE... 10841798
Adenosine receptor A2a Ki = 3390.0 nM 5.47 Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptor... 11392549
Adenosine receptor A2a Ki = 3390.0 nM 5.47 Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in ra... 10841798

Literature References

PubMed DOI Target Context # Activities
10841798 10.1021/jm9905965 Adenosine receptor A1 5
10841798 10.1021/jm9905965 Adenosine receptor A3 3
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

Data from ChEMBL 36 via Core Engine