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Compound Detail

CHEMBL5195714

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CCNC(=O)[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 CHEMBL5195714
Phase Preclinical
Structure Type MOL
InChI Key GGSMZHDDHVZCIH-IADDZVCRSA-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 -0.02

Activity Summary

EC50 4 meas. best 9.91
Kd 2 meas. best 7.9
Ki 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 9.91 9.91 0.1 1
Adenosine receptor A1
CHEMBL318
 Kd 7.9 7.9 12.6 1
Adenosine receptor A1
CHEMBL226
 Kd 7.66 7.66 21.9 1
Adenosine receptor A1
CHEMBL318
 Ki 7.6 7.6 25.1 1
Adenosine receptor A1
CHEMBL226
 Ki 7.39 7.39 40.7 1
Adenosine receptor A3
CHEMBL256
 EC50 7.0 7.0 100.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 6.22 6.22 602.6 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.67 5.67 2138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.123 nM 9.91 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 12.59 nM 7.9 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 21.88 nM 7.66 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 25.12 nM 7.6 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 40.74 nM 7.39 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A3 EC50 = 100.0 nM 7.0 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2b EC50 = 602.56 nM 6.22 Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2a EC50 = 2137.96 nM 5.67 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