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Compound Detail

CHEMBL490605

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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490605
Phase Preclinical
Structure Type MOL
InChI Key GSPXPSPDVBRJRV-JHOKLZQASA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
2.61
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.38
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 C18H17ClIN5O2
MW 497.72
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.48

Activity Summary

Ki 6 meas. best 8.84
EC50 1 meas. best 7.92
IC50 1 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.84 8.84 1.4 2
Adenosine receptor A3
CHEMBL256
 EC50 7.92 7.92 12.0 1
Adenosine receptor A3
CHEMBL256
 IC50 7.53 7.53 29.8 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.97 5.97 1080.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.52 5.52 3040.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.44 nM 8.84 Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO c... 18752961
Adenosine receptor A3 Ki = 1.44 nM 8.84 Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... 19499950
Adenosine receptor A3 EC50 = 12.0 nM 7.92 Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... 19499950
Adenosine receptor A3 IC50 = 29.8 nM 7.53 Antagonist activity at NECA-stimulated human adenosine A3 receptor expressed in ... 18752961
Adenosine receptor A2a Ki = 1080.0 nM 5.97 Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cel... 18752961
Adenosine receptor A2a Ki = 1080.0 nM 5.97 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 19499950
Adenosine receptor A1 Ki = 3040.0 nM 5.52 Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells 18752961
Adenosine receptor A1 Ki = 3040.0 nM 5.52 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 19499950

Literature References

PubMed DOI Target Context # Activities
18752961 10.1016/j.bmc.2008.08.007 Adenosine receptor A3 4
19499950 10.1021/jm900426g Adenosine receptor A3 4
18752961 10.1016/j.bmc.2008.08.007 Adenosine receptor A1 1
18752961 10.1016/j.bmc.2008.08.007 Adenosine receptor A2a 1
19499950 10.1021/jm900426g Adenosine receptor A2a 1
19499950 10.1021/jm900426g Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine