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Compound Detail

CHEMBL5197358

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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197358
Phase Preclinical
Structure Type MOL
InChI Key TXRYRWFBJHQBFA-WHRBDNGYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
1.50
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN5O5
MW 461.91
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.43

Activity Summary

EC50 4 meas. best 9.03
Kd 2 meas. best 7.58
Ki 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 9.03 9.03 0.9 1
Adenosine receptor A1
CHEMBL318
 Kd 7.58 7.58 26.3 1
Adenosine receptor A1
CHEMBL226
 Kd 7.34 7.34 45.7 1
Adenosine receptor A1
CHEMBL318
 Ki 7.28 7.28 52.5 1
Adenosine receptor A1
CHEMBL226
 Ki 7.17 7.17 67.6 1
Adenosine receptor A3
CHEMBL256
 EC50 6.73 6.73 186.2 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.96 5.96 1096.5 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.31 5.31 4897.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.9333 nM 9.03 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 26.3 nM 7.58 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 45.71 nM 7.34 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 52.48 nM 7.28 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 67.61 nM 7.17 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A3 EC50 = 186.21 nM 6.73 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2a EC50 = 1096.48 nM 5.96 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2b EC50 = 4897.79 nM 5.31 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