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Compound Detail

CHEMBL5174052

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OC[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 CHEMBL5174052
Phase Preclinical
Structure Type MOL
InChI Key VENBOXOEVOUMJD-CPIJZORTSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

506.4
MW (Da)
1.61
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24BrN5O5
MW 506.36
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.47

Activity Summary

Ki 7 meas. best 8.09
EC50 2 meas. best 10.0
Kd 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 10.0 10.0 0.1 1
Adenosine receptor A1
CHEMBL226
 Ki 8.09 7.242 8.1 5
Adenosine receptor A1
CHEMBL226
 Kd 7.47 7.47 33.9 1
Adenosine receptor A1
CHEMBL318
 Kd 7.42 7.42 38.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.94 6.94 114.8 1
Unchecked
CHEMBL612545
 Ki 6.33 6.33 467.7 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.63 4.63 23442.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.1 nM 10.0 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 8.128 nM 8.09 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor T257... 36270633
Adenosine receptor A1 Ki = 28.18 nM 7.55 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 33.88 nM 7.47 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 38.02 nM 7.42 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 63.1 nM 7.2 Inhibition of CA200645 binding to wild type NanoLuc-fused human adenosine A1 rec... 36270633
Adenosine receptor A1 Ki = 100.0 nM 7.0 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor N70 ... 36270633
Adenosine receptor A1 Ki = 114.82 nM 6.94 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 426.58 nM 6.37 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor I69 ... 36270633
Unchecked Ki = 467.74 nM 6.33 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor Y271... 36270633
Adenosine receptor A2b EC50 = 23442.29 nM 4.63 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 16
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2b 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2a 1
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A3 1
36270633 10.1021/acs.jmedchem.2c01414 Unchecked 1

Data from ChEMBL 36 via Core Engine