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Compound Detail

CHEMBL436485

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CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436485
Phase Preclinical
Structure Type MOL
InChI Key JXJRUAGROQMNET-MOROJQBDSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

574.8
MW (Da)
2.12
ALogP
9
HBA
3
HBD
116.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClIN6O3S
MW 574.83
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

Ki 11 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.81 7.81 15.5 4
Adenosine receptor A3
CHEMBL3360
 Ki 6.49 6.49 321.0 3
Adenosine receptor A1
CHEMBL226
 Ki 5.21 5.21 6220.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 15.5 nM 7.81 Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CH... 16289820
Adenosine receptor A3 Ki = 15.5 nM 7.81 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17555308
Adenosine receptor A3 Ki = 15.5 nM 7.81 Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cel... 18255292
Adenosine receptor A3 Ki = 15.5 nM 7.81 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 18811138
Adenosine receptor A3 Ki = 321.0 nM 6.49 Binding affinity to rat Adenosine A3 receptor 16289820
Adenosine receptor A3 Ki = 321.0 nM 6.49 Binding affinity to rat adenosine A3 receptor 18255292
Adenosine receptor A3 Ki = 321.0 nM 6.49 Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO ... 18811138
Adenosine receptor A1 Ki = 6220.0 nM 5.21 Displacement of [3H]R-PIA from human Adenosine A1 receptor expressed in CHO cell... 16289820
Adenosine receptor A1 Ki = 6220.0 nM 5.21 Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells 17555308
Adenosine receptor A1 Ki = 6220.0 nM 5.21 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 18255292
Adenosine receptor A1 Ki = 6220.0 nM 5.21 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 18811138

Literature References

PubMed DOI Target Context # Activities
16289820 10.1016/j.bmcl.2005.10.054 Adenosine receptor A3 4
18255292 10.1016/j.bmcl.2008.01.070 Adenosine receptor A3 3
17555308 10.1021/jm070259t Adenosine receptor A3 2
18811138 10.1021/jm8008647 Adenosine receptor A3 2
16289820 10.1016/j.bmcl.2005.10.054 Adenosine receptor A1 1
16289820 10.1016/j.bmcl.2005.10.054 Adenosine receptor A2b 1
16289820 10.1016/j.bmcl.2005.10.054 Adenosine receptor A2a 1
17555308 10.1021/jm070259t Adenosine receptor A1 1
17555308 10.1021/jm070259t Adenosine receptor A2a 1
18255292 10.1016/j.bmcl.2008.01.070 Adenosine receptor A1 1
18255292 10.1016/j.bmcl.2008.01.070 Adenosine receptor A2a 1
18811138 10.1021/jm8008647 Adenosine receptor A1 1
18811138 10.1021/jm8008647 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine