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

CHEMBL2368455

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(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368455
Phase Preclinical
Structure Type MOL
InChI Key HYFDTLBXWNFVQO-KZOVSVDNSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

507.8
MW (Da)
1.88
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.39
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 C20H20BrClN6O3
MW 507.78
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.31

Activity Summary

Ki 11 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.42 9.42 0.4 2
Adenosine receptor A3
CHEMBL3360
 Ki 9.12 9.12 0.8 2
Adenosine receptor A3
CHEMBL1075269
 Ki 9.05 9.05 0.9 1
Adenosine receptor A1
CHEMBL3688
 Ki 8.06 8.06 8.8 1
Adenosine receptor A1
CHEMBL226
 Ki 6.57 6.57 270.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.89 5.89 1300.0 2
Adenosine receptor A2a
CHEMBL2115
 Ki 5.19 5.19 6390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.38 nM 9.42 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce... 18424135
Adenosine receptor A3 Ki = 0.76 nM 9.12 Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... 15771421
Adenosine receptor A3 Ki = 0.76 nM 9.12 Displacement of radioligand from rat A3 adenosine receptor 18424135
Adenosine receptor A3 Ki = 0.9 nM 9.05 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr... 18424135
Adenosine receptor A1 Ki = 8.79 nM 8.06 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... 18424135
Adenosine receptor A1 Ki = 270.0 nM 6.57 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A1 Ki = 270.0 nM 6.57 Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce... 18424135
Adenosine receptor A2a Ki = 1300.0 nM 5.89 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421
Adenosine receptor A2a Ki = 1300.0 nM 5.89 Displacement of radioligand from human adenosine A2A receptor expressed in HEK29... 18424135
Adenosine receptor A2a Ki = 6390.0 nM 5.19 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamid... 18424135

Literature References

PubMed DOI Target Context # Activities
15771421 10.1021/jm049580r Adenosine receptor A3 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A1 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2a 3
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A3 3
15771421 10.1021/jm049580r Adenosine receptor A1 1
15771421 10.1021/jm049580r Adenosine receptor A2a 1
15771421 10.1021/jm049580r Adenosine receptor A2b 1
18424135 10.1016/j.bmcl.2008.04.001 Unchecked 1
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptors; A1 & A3 1
18424135 10.1016/j.bmcl.2008.04.001 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine