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Compound Detail

CHEMBL252536

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CCCC(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 CHEMBL252536
Phase Preclinical
Structure Type MOL
InChI Key DZDXLXMWVSKJDH-IAGOWNOFSA-N
2
Targets
32
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.5
MW (Da)
6.08
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.68
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 C22H32O2
MW 328.50
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.79

Activity Summary

EC50 31 meas. best 8.1
Ki 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 8.1 7.3481 7.9 27
Cannabinoid receptor 1
CHEMBL218
 Ki 7.96 7.96 10.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 7.943 nM 8.1 Partial agonist activity at wild type CB2 receptor (unknown origin) expressed in... 34161090
Cannabinoid receptor 2 EC50 = 7.943 nM 8.1 Partial agonist activity at wild type CB2 receptor (unknown origin) expressed in... 34161090
Cannabinoid receptor 2 EC50 = 7.943 nM 8.1 Partial agonist activity at CBR2 A2827.36M mutant (unknown origin) stably expres... 34161090
Cannabinoid receptor 1 Ki = 10.9 nM 7.96 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 2 EC50 = 12.59 nM 7.9 Partial agonist activity at CBR2 A2827.36M mutant (unknown origin) expressed in ... 34161090
Cannabinoid receptor 2 EC50 = 12.59 nM 7.9 Partial agonist activity at CBR2 V361.35M mutant (unknown origin) stably express... 34161090
Cannabinoid receptor 2 EC50 = 12.59 nM 7.9 Partial agonist activity at CBR2 A2827.36M mutant (unknown origin) stably expres... 34161090
Cannabinoid receptor 2 EC50 = 15.85 nM 7.8 Partial agonist activity at CBR2 V361.35M mutant (unknown origin) stably express... 34161090
Cannabinoid receptor 2 EC50 = 19.95 nM 7.7 Partial agonist activity at CBR2 V1133.32M mutant (unknown origin) stably expres... 34161090
Cannabinoid receptor 2 EC50 = 19.95 nM 7.7 Partial agonist activity at CBR2 A2827.36M mutant (unknown origin) expressed in ... 34161090
Cannabinoid receptor 2 EC50 = 19.95 nM 7.7 Partial agonist activity at CBR2 V1133.32M mutant (unknown origin) expressed in ... 34161090
Cannabinoid receptor 2 EC50 = 25.12 nM 7.6 Partial agonist activity at CBR2 V1133.32M mutant (unknown origin) stably expres... 34161090
Cannabinoid receptor 2 EC50 = 25.12 nM 7.6 Positive allosteric modulation of JWH-133-induced agonist activity at wild type ... 34161090
Cannabinoid receptor 2 EC50 = 31.62 nM 7.5 Partial agonist activity at wild type CB2 receptor (unknown origin) stably expre... 34161090
Cannabinoid receptor 2 EC50 = 31.62 nM 7.5 Partial agonist activity at CBR2 V361.35M mutant (unknown origin) expressed in H... 34161090
Cannabinoid receptor 2 EC50 = 31.62 nM 7.5 Partial agonist activity at CBR2 S2857.39L mutant (unknown origin) expressed in ... 34161090
Cannabinoid receptor 2 EC50 = 39.81 nM 7.4 Partial agonist activity at CBR2 S2857.39L mutant (unknown origin) stably expres... 34161090
Cannabinoid receptor 2 EC50 = 39.81 nM 7.4 Partial agonist activity at CBR2 S2857.39L mutant (unknown origin) stably expres... 34161090
Cannabinoid receptor 2 EC50 = 39.81 nM 7.4 Partial agonist activity at CBR2 V1133.32M mutant (unknown origin) expressed in ... 34161090
Cannabinoid receptor 2 EC50 = 39.81 nM 7.4 Partial agonist activity at CBR2 V361.35M mutant (unknown origin) expressed in H... 34161090

Literature References

PubMed DOI Target Context # Activities
34161090 10.1021/acs.jmedchem.1c00561 Cannabinoid receptor 2 62
17521177 10.1021/jm0610705 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine