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Compound Detail

CHEMBL257833

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)O)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257833
Phase Preclinical
Structure Type MOL
InChI Key VWHZKAYCOHCKRI-CSTWGOEFSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

539.0
MW (Da)
1.73
ALogP
9
HBA
5
HBD
162.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClN6O5
MW 538.99
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.03

Activity Summary

Ki 7 meas. best 8.62
EC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.62 8.62 2.4 2
Adenosine receptor A3
CHEMBL256
 EC50 7.85 7.85 14.1 1
Adenosine receptor A3
CHEMBL1075269
 Ki 7.61 7.61 24.4 1
Adenosine receptor A3
CHEMBL3360
 Ki 7.18 7.18 66.5 1
Adenosine receptor A1
CHEMBL3688
 Ki 4.98 4.98 10500.0 1
Adenosine receptor A1
CHEMBL226
 Ki 4.83 4.83 14900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 2.38 nM 8.62 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A3 Ki = 2.38 nM 8.62 Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... 19499950
Adenosine receptor A3 EC50 = 14.13 nM 7.85 Agonist activity at human adenosine A3 receptor expressed in CHO cells by [35S]G... 18424135
Adenosine receptor A3 Ki = 24.4 nM 7.61 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A3 Ki = 66.5 nM 7.18 Binding affinity to rat adenosine A3 receptor expressed in CHO cells 19499950
Adenosine receptor A1 Ki = 10500.0 nM 4.98 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A1 Ki = 14900.0 nM 4.83 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135
Adenosine receptor A1 Ki = 14900.0 nM 4.83 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 19499950

Literature References

PubMed DOI Target Context # Activities
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A3 3
19499950 10.1021/jm900426g Adenosine receptor A3 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A1 2
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2a 2
18424135 10.1016/j.bmcl.2008.04.001 Unchecked 1
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptors; A1 & A3 1
19499950 10.1021/jm900426g Adenosine receptor A1 1
19499950 10.1021/jm900426g Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine