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Compound Detail

CHEMBL573937

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CNC(=O)[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 CHEMBL573937
Phase Preclinical
Structure Type MOL
InChI Key ZXPDGTGMZKIESV-LUZJUFSVSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
0.86
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.55
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 C18H23ClN6O3
MW 406.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.01

Activity Summary

Ki 8 meas. best 8.43
EC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 EC50 8.55 8.55 2.8 1
Adenosine receptor A3
CHEMBL256
 Ki 8.43 8.43 3.7 2
Adenosine receptor A3
CHEMBL3360
 Ki 8.24 8.24 5.8 1
Adenosine receptor A1
CHEMBL226
 EC50 8.09 8.09 8.2 1
Adenosine receptor A1
CHEMBL318
 Ki 7.76 7.76 17.4 1
Adenosine receptor A1
CHEMBL226
 Ki 7.74 7.74 18.3 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.49 5.49 3250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 EC50 = 2.8 nM 8.55 Agonistic effect at human adenosine A3 receptor in CHO cells 16366590
Adenosine receptor A3 Ki = 3.7 nM 8.43 Binding affinity to human adenosine A3 receptor in CHO cells 16366590
Adenosine receptor A3 Ki = 3.7 nM 8.43 Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... 19499950
Adenosine receptor A3 Ki = 5.8 nM 8.24 Binding affinity to rat adenosine A3 receptor in CHO cells 16366590
Adenosine receptor A1 EC50 = 8.2 nM 8.09 Agonistic effect at human adenosine A1 receptor in CHO cells 16366590
Adenosine receptor A1 Ki = 17.4 nM 7.76 Binding affinity to rat adenosine A1 receptor in CHO cells 16366590
Adenosine receptor A1 Ki = 18.3 nM 7.74 Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in C... 16366590
Adenosine receptor A1 Ki = 18.3 nM 7.74 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 19499950
Adenosine receptor A2a Ki = 3250.0 nM 5.49 Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A2A receptor in ... 16366590
Adenosine receptor A2a Ki = 3250.0 nM 5.49 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 19499950

Literature References

PubMed DOI Target Context # Activities
16366590 10.1021/jm050726b Adenosine receptor A3 4
16366590 10.1021/jm050726b Adenosine receptor A1 3
19499950 10.1021/jm900426g Adenosine receptor A3 2
16366590 10.1021/jm050726b Adenosine receptor A2a 1
16366590 10.1021/jm050726b Adenosine receptor A2b 1
19499950 10.1021/jm900426g Adenosine receptor A1 1
19499950 10.1021/jm900426g Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine