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Compound Detail

CHEMBL355370

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355370
Phase Preclinical
Structure Type MOL
InChI Key DKJMGIXWGPEEFF-UHFFFAOYSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

575.4
MW (Da)
2.66
ALogP
8
HBA
3
HBD
145.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22IN5O5
MW 575.36
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

Ki 5 meas. best 7.75
IC50 2 meas. best 8.52
Kd 2 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Kd 9.1 9.1 0.8 1
Adenosine receptor A1
CHEMBL318
 IC50 8.52 7.975 3.0 2
Adenosine receptor A3
CHEMBL256
 Ki 7.75 7.75 18.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.43 7.43 37.0 1
Adenosine receptor A1
CHEMBL4975
 Kd 7.43 7.43 37.0 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.16 6.16 700.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.16 6.16 700.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 5.93 5.93 1170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Kd = 0.8 nM 9.1 Binding affinity towards adenosine A1 receptor in rat brain membrane(KD) 3351851
Adenosine receptor A1 IC50 = 3.0 nM 8.52 Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl b... 3351850
Adenosine receptor A3 Ki = 18.0 nM 7.75 Displacement of f [125I]ABA to human A3 adenosine receptor derived from CHO cell... 34019396
Adenosine receptor A1 IC50 = 37.0 nM 7.43 Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by... 3351850
Adenosine receptor A1 Kd = 37.0 nM 7.43 Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 re... 3351850
Adenosine receptor A1 Ki = 37.0 nM 7.43 Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane 7932565
Adenosine A2 receptor Ki = 700.0 nM 6.16 Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate c... 3351850
Adenosine receptor A2a Ki = 700.0 nM 6.16 Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... 7932565
Adenosine receptor A3 Ki = 1170.0 nM 5.93 Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected wit... 7932565

Literature References

PubMed DOI Target Context # Activities
3351850 10.1021/jm00399a010 Adenosine receptor A1 3
3351851 10.1021/jm00399a011 Adenosine receptor A1 2
3351850 10.1021/jm00399a010 Adenosine A2 receptor 1
7932565 10.1021/jm00046a022 Adenosine receptor A1 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a 1
7932565 10.1021/jm00046a022 Adenosine receptor A3 1
7932565 10.1021/jm00046a022 Adenosine receptors; A1 & A3 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a and A3 1
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine