Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL307199

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307199
Phase Preclinical
Structure Type MOL
InChI Key MIBNONCHNQYLDV-XNIJJKJLSA-N
8
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

517.7
MW (Da)
1.31
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.29
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 C17H17ClIN5O4
MW 517.71
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.02

Activity Summary

Ki 25 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.66 8.514 0.2 10
Adenosine receptor A3
CHEMBL3360
 Ki 8.85 8.728 1.4 5
Adenosine receptor A1
CHEMBL226
 Ki 7.77 7.77 17.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.73 7.2033 18.5 3
Adenosine receptor A2a
CHEMBL302
 Ki 7.42 7.42 38.5 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.7 6.55 200.0 2
Adenosine receptor A1
CHEMBL4975
 Ki 6.05 6.05 890.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.3 5.3 5010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.22 nM 9.66 Displacement of [125 I]AB-MECA from adenosine A3 receptor in bovine cortical mem... 11462973
Adenosine receptor A3 Ki = 1.41 nM 8.85 Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-... 7932588
Adenosine receptor A3 Ki = 1.41 nM 8.85 Displacement of [125I]- AB-MECA from rat adenosine rA3 receptor expressed in CHO... 10841798
Adenosine receptor A3 Ki = 1.6 nM 8.8 Binding affinity of adenosine derivative for endogenous rat Adenosine A3 recepto... 12238926
Adenosine receptor A3 Ki = 1.8 nM 8.74 Affinity for human Adenosine A3 receptor expressed in CHO cell 12238926
Adenosine receptor A3 Ki = 1.8 nM 8.74 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 1.8 nM 8.74 Binding affinity to Adenosine receptor A3 (unknown origin) 26390077
Adenosine receptor A3 Ki = 1.9 nM 8.72 Binding affinity towards human Adenosine A3 receptor wild type 12238926
Adenosine receptor A3 Ki = 2.4 nM 8.62 Binding affinity towards Adenosine A3 receptor (W243 mutant receptor) 12238926
Adenosine receptor A3 Ki = 2.7 nM 8.57 Binding affinity of adenosine derivative for endogenous rat Adenosine A3 recepto... 12238926
Adenosine receptor A3 Ki = 2.7 nM 8.57 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 3.2 nM 8.49 Bnding affinity in membrane of CHO cell stably expressing recombinant human Aden... 12238926
Adenosine receptor A3 Ki = 3.9 nM 8.41 Binding affinity in membrane of CHO cell stably expressing recombinant human Ade... 12238926
Adenosine receptor A3 Ki = 7.2 nM 8.14 Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB... 11520205
Adenosine receptor A1 Ki = 17.0 nM 7.77 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 18.5 nM 7.73 Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat... 7932588
Adenosine receptor A1 Ki = 18.5 nM 7.73 Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor 10841798
Adenosine receptor A2a Ki = 38.5 nM 7.42 Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168... 7932588
Adenosine receptor A2a Ki = 38.5 nM 7.42 Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in ra... 10841798
Adenosine receptor A3 Ki = 132.0 nM 6.88 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
15771421 10.1021/jm049580r Adenosine receptor A3 3
11520205 10.1021/jm001114o Adenosine receptor A3 2
11462973 10.1021/jm001054m Adenosine receptor A1 1
7932588 10.1021/jm00047a018 Adenosine receptor A1 1
26390077 10.1021/acs.jmedchem.5b00982 Adenosine receptor A3 1
15771421 10.1021/jm049580r Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A1 1
11520205 10.1021/jm001114o Adenosine receptor A2a 1
11520205 10.1021/jm001114o Adenosine receptor A1 1
11462973 10.1021/jm001054m Adenosine receptor A3 1
11462973 10.1021/jm001054m Adenosine receptor A2a 1
7932588 10.1021/jm00047a018 Adenosine receptor A3 1
7932588 10.1021/jm00047a018 Adenosine receptor A2a 1
10841798 10.1021/jm9905965 Adenosine receptors; A1 & A3 1
10841798 10.1021/jm9905965 Adenosine receptor A3 1
10841798 10.1021/jm9905965 Adenosine receptor A2b 1
10841798 10.1021/jm9905965 Adenosine receptor A2a 1
10841798 10.1021/jm9905965 Adenosine receptor A1 1
7932588 10.1021/jm00047a018 Adenosine receptor A2a and A3 1

Data from ChEMBL 36 via Core Engine