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Compound Detail

CHEMBL27952

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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27952
Phase Preclinical
Structure Type MOL
InChI Key PSTJTJSXZYZTNV-ZLQDYUCGSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
0.46
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.64
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 C17H23N5O3
MW 345.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.58

Activity Summary

Ki 7 meas. best 8.3
EC50 2 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.3 8.3 5.1 2
Adenosine receptor A1
CHEMBL226
 EC50 7.67 7.67 21.5 1
Adenosine receptor A1
CHEMBL318
 EC50 7.0 7.0 100.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.77 6.77 170.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.17 5.17 6800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 5.06 nM 8.3 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Adenosine receptor A1 Ki = 5.06 nM 8.3 Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor 10841798
Adenosine receptor A1 EC50 = 21.5 nM 7.67 Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor 10841798
Adenosine receptor A1 EC50 = 100.0 nM 7.0 Stimulation of [35S]GTP-gamma-S, binding to adenosine A1 receptor of rat cerebra... 10841798
Adenosine receptor A3 Ki = 170.0 nM 6.77 Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... 11392549
Adenosine receptor A3 Ki = 170.0 nM 6.77 Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HE... 10841798
Adenosine receptor A2a Ki = 6800.0 nM 5.17 Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptor... 11392549
Adenosine receptor A2a Ki = 6800.0 nM 5.17 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