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Compound Detail

CHEMBL5203632

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

Basic Information

ChEMBL ID CHEMBL5203632
Phase Preclinical
Structure Type MOL
InChI Key LVIKZWXKFIGZQJ-SLHDEKGNSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

547.4
MW (Da)
1.76
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27BrN6O5
MW 547.41
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.02

Activity Summary

EC50 4 meas. best 9.62
Kd 2 meas. best 6.91
Ki 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 9.62 9.62 0.2 1
Adenosine receptor A1
CHEMBL226
 Ki 7.05 7.05 89.1 1
Adenosine receptor A1
CHEMBL226
 Kd 6.91 6.91 123.0 1
Adenosine receptor A1
CHEMBL318
 Kd 6.85 6.85 141.2 1
Adenosine receptor A1
CHEMBL318
 Ki 6.82 6.82 151.4 1
Adenosine receptor A3
CHEMBL256
 EC50 5.52 5.52 3019.9 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.37 5.37 4265.8 1
Adenosine receptor A2a
CHEMBL251
 EC50 4.58 4.58 26302.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.2399 nM 9.62 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 89.13 nM 7.05 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 123.03 nM 6.91 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 141.25 nM 6.85 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 151.36 nM 6.82 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A3 EC50 = 3019.95 nM 5.52 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2b EC50 = 4265.8 nM 5.37 Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2a EC50 = 26302.68 nM 4.58 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