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Compound Detail

CHEMBL411626

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CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411626
Phase Preclinical
Structure Type MOL
InChI Key PJPBVOAEXHKPAB-WOJBJXKFSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.6
MW (Da)
7.25
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38O2
MW 370.58
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.78

Activity Summary

Ki 16 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 9.31 9.31 0.5 4
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.31 9.31 0.5 2
Cannabinoid receptor
CHEMBL2096981
 Ki 9.11 9.11 0.8 1
Cannabinoid receptor 1
CHEMBL218
 Ki 9.11 9.085 0.8 6
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.11 9.09 0.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.49 nM 9.31 Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabe... 12443781
Cannabinoid receptor 2 Ki = 0.49 nM 9.31 Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]... -
Cannabinoid receptor 2 Ki = 0.49 nM 9.31 Compound was tested for its binding affinity against mouse spleen Cannabinoid re... 12852753
Cannabinoid receptor 2 Ki = 0.49 nM 9.31 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.4898 nM 9.31 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.49 nM 9.31 Binding affinity to human CB2 receptor 23865723
Cannabinoid receptor 1 Ki = 0.77 nM 9.11 Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1) 9784115
Cannabinoid receptor 1 Ki = 0.77 nM 9.11 Binding affinity for the cannabinoid brain receptor (CB1) using [3H]CP-55940 9873517
Cannabinoid receptor Ki = 0.77 nM 9.11 The affinity of compound for the cannabinoid brain receptor was determined by me... -
Cannabinoid receptor 1 Ki = 0.83 nM 9.08 Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabe... 12443781
Cannabinoid receptor 1 Ki = 0.83 nM 9.08 Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP... -
Cannabinoid receptor 1 Ki = 0.83 nM 9.08 Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940 12852753
Cannabinoid receptor 1 Ki = 0.8318 nM 9.08 Binding affinity at CB1 receptor 17980589
Cannabinoid receptor 1 Ki = 0.83 nM 9.08 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 0.8318 nM 9.08 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 0.83 nM 9.08 Binding affinity to human CB1 receptor 23865723

Literature References

PubMed DOI Target Context # Activities
9784115 10.1021/jm9803875 Mus musculus 4
24286207 10.1021/jm4016075 Rattus norvegicus 3
9873517 10.1016/s0960-894x(98)00385-0 Mus musculus 3
- 10.1016/S0960-894X(97)10086-5 Mus musculus 3
17521177 10.1021/jm0610705 Cannabinoid receptor 2 2
17521177 10.1021/jm0610705 Cannabinoid receptor 1 2
23865723 10.1021/jm4005626 Unchecked 1
12443781 10.1016/s0960-894x(02)00785-0 Cannabinoid receptor 1 1
23865723 10.1021/jm4005626 Cannabinoid receptor 1 1
23865723 10.1021/jm4005626 Cannabinoid receptor 2 1
24286207 10.1021/jm4016075 Mus musculus 1
17980589 10.1016/j.bmcl.2007.10.044 Cannabinoid receptor 1 1
- 10.1016/S0960-894X(97)10086-5 Cannabinoid receptor 1
9873517 10.1016/s0960-894x(98)00385-0 Cannabinoid receptor 1 1
9784115 10.1021/jm9803875 Cannabinoid receptor 1 1
12852753 10.1021/jm020558c Cannabinoid receptor 2 1
12852753 10.1021/jm020558c Cannabinoid receptor 1 1
- 10.1016/0960-894X(95)00573-C Cannabinoid receptor 1
- 10.1016/0960-894X(95)00573-C Cannabinoid receptor 1 1
- 10.1016/0960-894X(95)00573-C Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine