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Compound Detail

CHEMBL5179726

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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179726
Phase Preclinical
Structure Type MOL
InChI Key SHAAKPNCJJAATO-NKYRPOHVSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

520.4
MW (Da)
1.75
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26BrN5O5
MW 520.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.47

Activity Summary

Ki 7 meas. best 6.38
EC50 2 meas. best 7.74
Kd 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 7.74 7.74 18.2 1
Adenosine receptor A1
CHEMBL226
 Ki 6.38 5.862 416.9 5
Adenosine receptor A1
CHEMBL318
 Kd 6.17 6.17 676.1 1
Adenosine receptor A1
CHEMBL318
 Ki 6.13 6.13 741.3 1
Adenosine receptor A1
CHEMBL226
 Kd 5.84 5.84 1445.4 1
Unchecked
CHEMBL612545
 Ki 5.19 5.19 6456.5 1
Adenosine receptor A3
CHEMBL256
 EC50 5.08 5.08 8317.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 18.2 nM 7.74 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 416.87 nM 6.38 Inhibition of CA200645 binding to wild type NanoLuc-fused human adenosine A1 rec... 36270633
Adenosine receptor A1 Ki = 588.84 nM 6.23 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor T257... 36270633
Adenosine receptor A1 Kd = 676.08 nM 6.17 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 691.83 nM 6.16 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 741.31 nM 6.13 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 1445.44 nM 5.84 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 3311.31 nM 5.48 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor N70 ... 36270633
Unchecked Ki = 6456.54 nM 5.19 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor Y271... 36270633
Adenosine receptor A3 EC50 = 8317.64 nM 5.08 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 8709.64 nM 5.06 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor I69 ... 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 A3 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2a 1
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2b 1
36270633 10.1021/acs.jmedchem.2c01414 Unchecked 1

Data from ChEMBL 36 via Core Engine