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Compound Detail

CHEMBL272203

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Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272203
Phase Preclinical
Structure Type MOL
InChI Key QSOPJLOXGPOPCK-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
5.34
ALogP
4
HBA
1
HBD
51.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl2N4O
MW 417.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.89

Activity Summary

Ki 6 meas. best 8.77
IC50 2 meas. best 8.66
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3037
 EC50 9.0 9.0 1.0 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.77 8.77 1.7 3
Cannabinoid receptor 2
CHEMBL253
 IC50 8.66 8.66 2.2 1
Cannabinoid receptor 1
CHEMBL218
 Ki 8.25 8.25 5.6 3
Cannabinoid receptor 1
CHEMBL218
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 EC50 = 1.0 nM 9.0 Activity at mouse CB1 receptor in mouse N18TG2 cells assessed as forskolin-induc... 18293908
Cannabinoid receptor 2 Ki = 1.7 nM 8.77 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18293908
Cannabinoid receptor 2 Ki = 1.7 nM 8.77 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19595596
Cannabinoid receptor 2 Ki = 1.7 nM 8.77 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 IC50 = 2.2 nM 8.66 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18293908
Cannabinoid receptor 1 Ki = 5.6 nM 8.25 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18293908
Cannabinoid receptor 1 Ki = 5.6 nM 8.25 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 19595596
Cannabinoid receptor 1 Ki = 5.6 nM 8.25 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257
Cannabinoid receptor 1 IC50 = 10.0 nM 8.0 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18293908

Literature References

PubMed DOI Target Context # Activities
18293908 10.1021/jm070566z Cannabinoid receptor 1 5
18293908 10.1021/jm070566z Cannabinoid receptor 2 2
18293908 10.1021/jm070566z Unchecked 1
19595596 10.1016/j.bmc.2009.06.027 Unchecked 1
19595596 10.1016/j.bmc.2009.06.027 Cannabinoid receptor 2 1
19595596 10.1016/j.bmc.2009.06.027 Cannabinoid receptor 1 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 1 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 2 1
21183257 10.1016/j.ejmech.2010.11.034 Unchecked 1

Data from ChEMBL 36 via Core Engine