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Compound Detail

CHEMBL376700

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O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376700
Phase Preclinical
Structure Type MOL
InChI Key NCXBPZJQQSNIRA-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

489.8
MW (Da)
6.12
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 C24H23Cl3N4O
MW 489.83
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

Ki 15 meas. best 12.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3037
 Ki 12.46 9.6433 0.0 3
Cannabinoid receptor 1
CHEMBL218
 Ki 8.26 7.6333 5.5 3
Cannabinoid receptor 2
CHEMBL253
 Ki 7.7 7.425 20.0 4
Cannabinoid receptor 2
CHEMBL5373
 Ki 7.68 7.68 21.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.00035 nM 12.46 Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain 16279795
Cannabinoid receptor 1 Ki = 4.2 nM 8.38 Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes a... 27240274
Cannabinoid receptor 1 Ki = 5.55 nM 8.26 Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells 18512901
Cannabinoid receptor 1 Ki = 8.18 nM 8.09 Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes a... 27240274
Cannabinoid receptor 1 Ki = 18.4 nM 7.74 Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells 18512901
Cannabinoid receptor 2 Ki = 20.0 nM 7.7 Binding affinity to CB2 receptor 18512901
Cannabinoid receptor 2 Ki = 21.0 nM 7.68 Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen 16279795
Cannabinoid receptor 2 Ki = 21.0 nM 7.68 Binding affinity to CB2 receptor 18363352
Cannabinoid receptor 2 Ki = 21.0 nM 7.68 Displacement of [3H]-CP55,940 from CB2 receptor in CD1 mouse spleen homogenates ... 27240274
Cannabinoid receptor 2 Ki = 55.7 nM 7.25 Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell me... 27240274
Cannabinoid receptor 2 Ki = 85.2 nM 7.07 Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell me... 27240274
Cannabinoid receptor 1 Ki = 126.0 nM 6.9 Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHO cell me... 27240274

Literature References

PubMed DOI Target Context # Activities
27240274 10.1016/j.ejmech.2016.05.011 Cannabinoid receptor 1 7
18512901 10.1021/jm8000778 Cannabinoid receptor 1 3
27240274 10.1016/j.ejmech.2016.05.011 Cannabinoid receptor 2 3
16279795 10.1021/jm050317f Cannabinoid receptor 1 1
16279795 10.1021/jm050317f Cannabinoid receptor 2 1
16279795 10.1021/jm050317f Cannabinoid receptor 1
18363352 10.1021/jm701519h Cannabinoid receptor 1 1
18363352 10.1021/jm701519h Cannabinoid receptor 2 1
18512901 10.1021/jm8000778 Cannabinoid receptor 2 1
27240274 10.1016/j.ejmech.2016.05.011 Unchecked 1

Data from ChEMBL 36 via Core Engine