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Compound Detail

CHEMBL371214

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CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371214
Phase Preclinical
Structure Type MOL
InChI Key YSBFLLZNALVODA-RBUKOAKNSA-N
6
Targets
44
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.5
MW (Da)
6.38
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H32O
MW 312.50
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.42

Activity Summary

Ki 34 meas. best 10.64
EC50 7 meas. best 8.4
IC50 3 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 10.64 8.4561 0.0 18
Cannabinoid receptor 1
CHEMBL218
 Ki 9.1 6.5092 0.8 12
Cannabinoid receptor 2
CHEMBL253
 EC50 8.4 7.094 4.0 5
Cannabinoid receptor 2
CHEMBL5373
 Ki 7.19 7.19 65.0 1
Cannabinoid receptor 2
CHEMBL253
 IC50 7.09 6.675 81.8 2
Cannabinoid receptor 1
CHEMBL3037
 Ki 6.34 6.34 458.0 1
Cannabinoid receptor 1
CHEMBL3571
 Ki 6.17 6.17 677.0 2
Cannabinoid receptor 1
CHEMBL3571
 EC50 5.7 5.7 1995.3 1
LNCaP
CHEMBL612518
 IC50 4.93 4.93 11650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.023 nM 10.64 Displacement of [3H]CP-55940 from human recombinant CB2 receptor 19143566
Cannabinoid receptor 1 Ki = 0.797 nM 9.1 Displacement of [3H]CP-55940 from human recombinant CB1 receptor 19143566
Cannabinoid receptor 2 Ki = 1.82 nM 8.74 Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in hum... 22483967
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19435366
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed ... 25935384
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HE... 25486424
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 c... 25272206
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HE... 24518874
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Binding affinity to human CB2 receptor 23865723
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell me... 27309150
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Binding affinity to CB2 receptor 19143566
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Binding affinity to cannabinoid CB2 receptor 20218623
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells afte... 20943404
Cannabinoid receptor 2 Ki = 3.4 nM 8.47 Binding affinity to CB2 receptor 21872477
Cannabinoid receptor 2 EC50 = 4.0 nM 8.4 Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimul... 20943404
Cannabinoid receptor 2 Ki = 5.0 nM 8.3 Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK... 38493727
Cannabinoid receptor 2 Ki = 8.0 nM 8.1 Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell memb... 30583970
Cannabinoid receptor 2 Ki = 20.3 nM 7.69 Displacement of [3H]CP-55940 from human CB2 receptor 16392793
Cannabinoid receptor 2 Ki = 65.0 nM 7.19 Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen 17004710

Literature References

PubMed DOI Target Context # Activities
27309150 10.1021/acs.jmedchem.6b00397 Cannabinoid receptor 2 5
16392793 10.1021/jm050467q Cannabinoid receptor 2 4
33002735 10.1016/j.ejmech.2020.112858 Cannabinoid receptor 2 3
20943404 10.1016/j.bmc.2010.09.061 Cannabinoid receptor 2 3
- 10.1039/C4MD00232F Cannabinoid receptor 1 3
- 10.1039/C4MD00232F Cannabinoid receptor 2 3
38493727 10.1016/j.ejmech.2024.116298 Cannabinoid receptor 2 3
22548457 10.1021/jm3003334 Cannabinoid receptor 2 2
25935384 10.1016/j.ejmech.2015.04.034 LNCaP 2
36657299 10.1016/j.ejmech.2023.115109 Cannabinoid receptor 2 2
19143566 10.1021/jm801044g Unchecked 2
19143566 10.1021/jm801044g Cannabinoid receptor 2 2
19143566 10.1021/jm801044g Cannabinoid receptor 1 2
17915849 10.1021/jm070387h Cannabinoid receptor 2 2
30685536 10.1016/j.ejmech.2019.01.030 Unchecked 2
34825187 10.1039/D1MD00065A KNS-42 2
36542836 10.1021/acs.jmedchem.2c01084 Cannabinoid receptor 2 2
16420041 10.1021/jm0505157 Cannabinoid receptor 1 2
19435366 10.1021/jm801563d Unchecked 1
19435366 10.1021/jm801563d Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine