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Compound Detail

CHEMBL344187

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O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344187
Phase Preclinical
Structure Type MOL
InChI Key GFHAZFGYXHKHAK-AHMDFLBRSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

522.3
MW (Da)
0.55
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19IN6O4
MW 522.30
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.07

Activity Summary

Ki 8 meas. best 7.62
IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.62 7.565 24.0 4
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 IC50 7.38 7.38 42.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 7.31 7.3 49.0 2
Adenosine receptor A1
CHEMBL226
 Ki 4.92 4.92 12100.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 4.53 4.53 29800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 24.0 nM 7.62 Binding affinity in membrane of CHO cell stably expressing recombinant human Ade... 12238926
Adenosine receptor A3 Ki = 26.0 nM 7.58 Bnding affinity in membrane of CHO cell stably expressing recombinant human Aden... 12238926
Adenosine receptor A3 Ki = 29.3 nM 7.53 Affinity for human Adenosine A3 receptor expressed in CHO cell 12238926
Adenosine receptor A3 Ki = 29.3 nM 7.53 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17555308
Transmembrane domain-containing protein TMIGD3 IC50 = 42.0 nM 7.38 Antagonist activity at adenosine A3 receptor in human NPE cells assessed as inhi... 26356532
Adenosine receptor A3 Ki = 49.0 nM 7.31 Binding affinity of adenosine derivative for endogenous rat Adenosine A3 recepto... 12238926
Adenosine receptor A3 Ki = 51.0 nM 7.29 Binding affinity of adenosine derivative for endogenous rat Adenosine A3 recepto... 12238926
Adenosine receptor A1 Ki = 12100.0 nM 4.92 Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells 17555308
Adenosine receptor A2a Ki = 29800.0 nM 4.53 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 17555308

Literature References

PubMed DOI Target Context # Activities
12238926 10.1021/jm020211+ Adenosine receptor A3 6
17555308 10.1021/jm070259t Adenosine receptor A3 2
17555308 10.1021/jm070259t Adenosine receptor A1 1
17555308 10.1021/jm070259t Adenosine receptor A2a 1
26356532 10.1021/acs.jmedchem.5b00828 Transmembrane domain-containing protein TMIGD3 1

Data from ChEMBL 36 via Core Engine