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Compound Detail

CHEMBL5208245

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208245
Phase Preclinical
Structure Type MOL
InChI Key GLDGDDVMMVDRIF-FUWISXPPSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

517.0
MW (Da)
1.78
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29ClN6O5
MW 516.99
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.11

Activity Summary

EC50 4 meas. best 8.67
Kd 2 meas. best 7.2
Ki 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 8.67 8.67 2.1 1
Adenosine receptor A1
CHEMBL318
 Kd 7.2 7.2 63.1 1
Adenosine receptor A1
CHEMBL226
 Kd 6.94 6.94 114.8 1
Adenosine receptor A1
CHEMBL318
 Ki 6.85 6.85 141.2 1
Adenosine receptor A1
CHEMBL226
 Ki 6.63 6.63 234.4 1
Adenosine receptor A3
CHEMBL256
 EC50 5.85 5.85 1412.5 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.68 5.68 2089.3 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.36 5.36 4365.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 2.138 nM 8.67 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 63.1 nM 7.2 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 114.82 nM 6.94 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 141.25 nM 6.85 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 234.42 nM 6.63 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A3 EC50 = 1412.54 nM 5.85 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2a EC50 = 2089.3 nM 5.68 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2b EC50 = 4365.16 nM 5.36 Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells asses... 36270633

Literature References

PubMed DOI Target Context # Activities
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A1 12
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2a 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2b 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine