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Compound Detail

CHEMBL342873

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OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342873
Phase Preclinical
Structure Type MOL
InChI Key ISZYFLVJJCPYGN-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

527.8
MW (Da)
1.97
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClIN5O3
MW 527.75
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.05

Activity Summary

Ki 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.89 8.2817 1.3 6
Adenosine receptor A3
CHEMBL3360
 Ki 8.89 8.715 1.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.3 nM 8.89 Binding affinity towards Adenosine A3 receptor (W243 mutant receptor) 12238926
Adenosine receptor A3 Ki = 1.3 nM 8.89 Binding affinity of adenosine derivative for endogenous rat Adenosine A3 recepto... 12238926
Adenosine receptor A3 Ki = 1.7 nM 8.77 Binding affinity towards human Adenosine A3 receptor wild type 12238926
Adenosine receptor A3 Ki = 1.9 nM 8.72 Affinity for human Adenosine A3 receptor expressed in CHO cell 12238926
Adenosine receptor A3 Ki = 2.7 nM 8.57 Bnding affinity in membrane of CHO cell stably expressing recombinant human Aden... 12238926
Adenosine receptor A3 Ki = 2.9 nM 8.54 Binding affinity of adenosine derivative for endogenous rat Adenosine A3 recepto... 12238926
Adenosine receptor A3 Ki = 4.0 nM 8.4 Binding affinity in membrane of CHO cell stably expressing recombinant human Ade... 12238926
Adenosine receptor A3 Ki = 460.0 nM 6.34 Binding affinity towards Adenosine A3 receptor (H95A mutant receptor) 12238926

Literature References

PubMed DOI Target Context # Activities
12238926 10.1021/jm020211+ Adenosine receptor A3 9

Data from ChEMBL 36 via Core Engine