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

CHEMBL331291

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(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331291
Phase Preclinical
Structure Type MOL
InChI Key ZXPDGTGMZKIESV-WRJDECPYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
0.86
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClN6O3
MW 406.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.01

Activity Summary

Ki 11 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 9.17 9.17 0.7 1
Adenosine receptor A3
CHEMBL1075269
 Ki 8.46 8.46 3.5 1
Adenosine receptor A3
CHEMBL256
 Ki 8.43 8.43 3.7 1
Adenosine receptor A3
CHEMBL3360
 Ki 8.24 8.24 5.8 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.92 7.38 12.0 3
Adenosine receptor A1
CHEMBL226
 Ki 7.74 7.74 18.3 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.81 5.81 1550.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.49 5.49 3250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.68 nM 9.17 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A3 Ki = 3.46 nM 8.46 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Adenosine receptor A3 Ki = 3.7 nM 8.43 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Adenosine receptor A3 Ki = 5.8 nM 8.24 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
5-hydroxytryptamine receptor 2B Ki = 12.0 nM 7.92 Inhibition of 5HT2B (unknown origin) 30605331
Adenosine receptor A1 Ki = 18.3 nM 7.74 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 18.3 nM 7.74 Binding affinity to A1AR (unknown origin) assessed as inhibition constant 37562117
5-hydroxytryptamine receptor 2B Ki = 78.2 nM 7.11 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 77.62 nM 7.11 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
Sigma intracellular receptor 2 Ki = 1550.0 nM 5.81 Inhibition of sigma receptor 2 (unknown origin) 30605331
Adenosine receptor A2a Ki = 3250.0 nM 5.49 Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... 30605331

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 3
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2B 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma intracellular receptor 2 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine