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Compound Detail

CHEMBL5199871

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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199871
Phase Preclinical
Structure Type MOL
InChI Key LFZLXYTXUUROTO-NKYRPOHVSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.9
MW (Da)
1.64
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN5O5
MW 475.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.32

Activity Summary

EC50 3 meas. best 8.47
Kd 2 meas. best 6.77
Ki 2 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 8.47 8.47 3.4 1
Adenosine receptor A1
CHEMBL318
 Kd 6.77 6.77 169.8 1
Adenosine receptor A1
CHEMBL226
 Kd 6.74 6.74 182.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.56 6.56 275.4 1
Adenosine receptor A1
CHEMBL318
 Ki 6.56 6.56 275.4 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.17 5.17 6760.8 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.57 4.57 26915.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 3.388 nM 8.47 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 169.82 nM 6.77 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 181.97 nM 6.74 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 275.42 nM 6.56 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 275.42 nM 6.56 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A2a EC50 = 6760.83 nM 5.17 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2b EC50 = 26915.35 nM 4.57 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 1

Data from ChEMBL 36 via Core Engine