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Compound Detail

CHEMBL471122

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CCCc1ccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471122
Phase Preclinical
Structure Type MOL
InChI Key MZOOIDJUCGIQIU-DHIUTWEWSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
7.28
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.54
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 C28H36O2
MW 404.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.32

Activity Summary

EC50 5 meas. best 5.61
Ki 4 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.75 8.75 1.8 2
Cannabinoid receptor 2
CHEMBL253
 Ki 8.11 8.11 7.8 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.61 5.4375 2440.0 4
T98G
CHEMBL614775
 EC50 5.44 5.44 3630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 1.77 nM 8.75 Binding affinity to CB1 receptor 19250829
Cannabinoid receptor 1 Ki = 1.77 nM 8.75 Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells 18524604
Cannabinoid receptor 2 Ki = 7.83 nM 8.11 Binding affinity to CB2 receptor 19250829
Cannabinoid receptor 2 Ki = 7.83 nM 8.11 Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells 18524604
NON-PROTEIN TARGET EC50 = 2440.0 nM 5.61 Cytotoxicity against human LN229 cells assessed as cell death after 18 hrs 18524604
NON-PROTEIN TARGET EC50 = 3170.0 nM 5.5 Cytotoxicity against human U87 cells by side flank model relative to control 18524604
NON-PROTEIN TARGET EC50 = 3580.0 nM 5.45 Cytotoxicity against human DBTRG-O5MG cells assessed as cell death after 18 hrs 18524604
T98G EC50 = 3630.0 nM 5.44 Cytotoxicity against human T98G cells assessed as cell death after 18 hrs 18524604
NON-PROTEIN TARGET EC50 = 6460.0 nM 5.19 Cytotoxicity against human MT310 cells assessed as cell death after 18 hrs 18524604

Literature References

PubMed DOI Target Context # Activities
18524604 10.1016/j.bmc.2008.05.034 NON-PROTEIN TARGET 4
19250829 10.1016/j.bmc.2008.11.059 Cannabinoid receptor 2 1
19250829 10.1016/j.bmc.2008.11.059 Cannabinoid receptor 1 1
18524604 10.1016/j.bmc.2008.05.034 Cannabinoid receptor 2 1
18524604 10.1016/j.bmc.2008.05.034 Unchecked 1
18524604 10.1016/j.bmc.2008.05.034 T98G 1
18524604 10.1016/j.bmc.2008.05.034 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine