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Compound Detail

CHEMBL5191989

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CCNC(=O)[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 CHEMBL5191989
Phase Preclinical
Structure Type MOL
InChI Key QHCCYMQVQIXGMM-SLHDEKGNSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

503.0
MW (Da)
1.65
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN6O5
MW 502.96
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.05

Activity Summary

EC50 4 meas. best 7.99
Kd 2 meas. best 7.26
Ki 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 7.99 7.99 10.2 1
Adenosine receptor A1
CHEMBL318
 Kd 7.26 7.26 55.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.08 7.08 83.2 1
Adenosine receptor A3
CHEMBL256
 EC50 6.92 6.92 120.2 1
Adenosine receptor A1
CHEMBL226
 Ki 6.86 6.86 138.0 1
Adenosine receptor A1
CHEMBL226
 Kd 6.71 6.71 195.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.1 5.1 7943.3 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 = 10.23 nM 7.99 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 54.95 nM 7.26 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 83.18 nM 7.08 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A3 EC50 = 120.23 nM 6.92 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 138.04 nM 6.86 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 194.98 nM 6.71 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A2b EC50 = 7943.28 nM 5.1 Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells asses... 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 A2b 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine