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Compound Detail

CHEMBL5205907

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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205907
Phase Preclinical
Structure Type MOL
InChI Key UFEKBPHSPFQBDC-CPIJZORTSA-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 0.37

Activity Summary

EC50 4 meas. best 9.21
Kd 2 meas. best 7.81
Ki 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 9.21 9.21 0.6 1
Adenosine receptor A1
CHEMBL226
 Kd 7.81 7.81 15.5 1
Adenosine receptor A1
CHEMBL318
 Kd 7.63 7.63 23.4 1
Adenosine receptor A1
CHEMBL318
 Ki 7.36 7.36 43.6 1
Adenosine receptor A1
CHEMBL226
 Ki 7.19 7.19 64.6 1
Adenosine receptor A3
CHEMBL256
 EC50 6.81 6.81 154.9 1
Adenosine receptor A2a
CHEMBL251
 EC50 6.26 6.26 549.5 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.29 5.29 5128.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.6166 nM 9.21 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 15.49 nM 7.81 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 23.44 nM 7.63 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 43.65 nM 7.36 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 64.57 nM 7.19 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A3 EC50 = 154.88 nM 6.81 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2a EC50 = 549.54 nM 6.26 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2b EC50 = 5128.61 nM 5.29 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