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Compound Detail

CHEMBL216276

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Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216276
Phase Preclinical
Structure Type MOL
InChI Key FNOMTMVRTBHRET-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
5.19
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22Cl2N4O
MW 441.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

Ki 10 meas. best 10.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 10.43 10.42 0.0 3
Cannabinoid receptor 2
CHEMBL5373
 Ki 10.43 10.43 0.0 2
Cannabinoid receptor 1
CHEMBL218
 Ki 6.44 6.44 363.0 3
Cannabinoid receptor 1
CHEMBL3037
 Ki 6.44 6.44 363.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.037 nM 10.43 Displacement of [3H]CP-55940 from CD1 mouse spleen CB2 receptor 17149879
Cannabinoid receptor 2 Ki = 0.037 nM 10.43 Binding affinity to CB2 receptor (unknown origin) 23865723
Cannabinoid receptor 2 Ki = 0.037 nM 10.43 Binding affinity to CB2 receptor (unknown origin) 24922543
Cannabinoid receptor 2 Ki = 0.037 nM 10.43 Displacement of [3H]CP-55,940 from CB2 receptor in CD-1 mouse spleen homogenate ... 27624523
Cannabinoid receptor 2 Ki = 0.04 nM 10.4 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 363.0 nM 6.44 Displacement of [3H]CP-55940 from CD1 mouse brain CB1 receptor 17149879
Cannabinoid receptor 1 Ki = 363.0 nM 6.44 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 363.0 nM 6.44 Binding affinity to CB1 receptor (unknown origin) 23865723
Cannabinoid receptor 1 Ki = 363.0 nM 6.44 Binding affinity to CB1 receptor (unknown origin) 24922543
Cannabinoid receptor 1 Ki = 363.0 nM 6.44 Displacement of [3H]CP-55,940 from CB1 receptor in CD-1 mouse cerebellum membran... 27624523

Literature References

PubMed DOI Target Context # Activities
17149879 10.1021/jm060920d Cannabinoid receptor 2 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24922543 10.1016/j.ejmech.2014.05.055 Cannabinoid receptor 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
27624523 10.1016/j.bmc.2016.08.055 Unchecked 1
27624523 10.1016/j.bmc.2016.08.055 Cannabinoid receptor 2 1
27624523 10.1016/j.bmc.2016.08.055 Cannabinoid receptor 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24922543 10.1016/j.ejmech.2014.05.055 Unchecked 1
24922543 10.1016/j.ejmech.2014.05.055 Cannabinoid receptor 2 1
23865723 10.1021/jm4005626 Cannabinoid receptor 1 1
23865723 10.1021/jm4005626 Cannabinoid receptor 2 1
21183257 10.1016/j.ejmech.2010.11.034 Unchecked 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 2 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 1 1
17149879 10.1021/jm060920d Cannabinoid receptor 1
17149879 10.1021/jm060920d Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine