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Compound Detail

CHEMBL5186981

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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186981
Phase Preclinical
Structure Type MOL
InChI Key VKBVKOURJLIITC-CPIJZORTSA-N
4
Targets
7
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 0.51

Activity Summary

EC50 3 meas. best 8.19
Kd 2 meas. best 6.58
Ki 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 8.19 8.19 6.5 1
Adenosine receptor A3
CHEMBL256
 EC50 6.88 6.88 131.8 1
Adenosine receptor A1
CHEMBL318
 Kd 6.58 6.58 263.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.23 6.23 588.8 1
Adenosine receptor A1
CHEMBL226
 Kd 6.22 6.22 602.6 1
Adenosine receptor A1
CHEMBL318
 Ki 6.22 6.22 602.6 1
Adenosine receptor A2a
CHEMBL251
 EC50 4.86 4.86 13803.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 6.457 nM 8.19 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A3 EC50 = 131.83 nM 6.88 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 263.03 nM 6.58 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 588.84 nM 6.23 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 602.56 nM 6.22 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 602.56 nM 6.22 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A2a EC50 = 13803.84 nM 4.86 Agonist activity at human adenosine A2A 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 A3 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine