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

CHEMBL280580

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
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280580
Phase Preclinical
Structure Type MOL
InChI Key USWIYPRHODPZSP-MQZHODQLSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

520.3
MW (Da)
1.07
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.37
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 C20H21IN6O3
MW 520.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.28

Activity Summary

Ki 9 meas. best 8.62
EC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.62 8.62 2.4 3
Adenosine receptor A1
CHEMBL318
 Ki 7.28 7.28 52.7 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.26 6.26 548.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.16 6.16 700.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.21 5.21 6200.0 2
Adenosine receptor A3
CHEMBL256
 EC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 2.39 nM 8.62 Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... 11392549
Adenosine receptor A3 Ki = 2.4 nM 8.62 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 2.4 nM 8.62 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 22559880
Adenosine receptor A1 Ki = 52.7 nM 7.28 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Adenosine receptor A2a Ki = 548.0 nM 6.26 Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptor... 11392549
Adenosine receptor A1 Ki = 700.0 nM 6.16 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 700.0 nM 6.16 Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed... 22559880
Adenosine receptor A2a Ki = 6200.0 nM 5.21 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421
Adenosine receptor A2a Ki = 6200.0 nM 5.21 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 22559880
Adenosine receptor A3 EC50 = 6800.0 nM 5.17 Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gam... 11392549

Literature References

PubMed DOI Target Context # Activities
15771421 10.1021/jm049580r Adenosine receptor A3 3
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A3 2
22559880 10.1021/jm300396n Adenosine receptor A3 2
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A1 1
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A1 1
15771421 10.1021/jm049580r Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A2b 1
22559880 10.1021/jm300396n Adenosine receptor A1 1
22559880 10.1021/jm300396n Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine