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Compound Detail

CHEMBL119592

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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccccc3)cc1OC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119592
Phase Preclinical
Structure Type MOL
InChI Key GZYXCXRHVALIJD-WOJBJXKFSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
6.33
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30O2
MW 362.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.46

Activity Summary

Ki 10 meas. best 9.04
EC50 5 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 9.04 9.04 0.9 5
Cannabinoid receptor 1
CHEMBL218
 Ki 7.91 7.91 12.3 5
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.64 5.525 2270.0 4
T98G
CHEMBL614775
 EC50 5.33 5.33 4680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.91 nM 9.04 Binding affinity towards Cannabinoid receptor 2 using CP-55940 as radioligand in... 14505654
Cannabinoid receptor 2 Ki = 0.91 nM 9.04 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.91 nM 9.04 Binding affinity to human CB2 receptor transfected in HEK293 cells 19230659
Cannabinoid receptor 2 Ki = 0.91 nM 9.04 Binding affinity to CB2 receptor 19250829
Cannabinoid receptor 2 Ki = 0.91 nM 9.04 Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells 18524604
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Binding affinity towards Cannabinoid receptor 1 using CP-55940 as radioligand in... 14505654
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Binding affinity to human CB1 receptor transfected in HEK293 cells 19230659
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Binding affinity to CB1 receptor 19250829
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells 18524604
NON-PROTEIN TARGET EC50 = 2270.0 nM 5.64 Cytotoxicity against human DBTRG-O5MG cells assessed as cell death after 18 hrs 18524604
NON-PROTEIN TARGET EC50 = 2630.0 nM 5.58 Cytotoxicity against human LN229 cells assessed as cell death after 18 hrs 18524604
NON-PROTEIN TARGET EC50 = 3080.0 nM 5.51 Cytotoxicity against human U87 cells by side flank model relative to control 18524604
NON-PROTEIN TARGET EC50 = 4290.0 nM 5.37 Cytotoxicity against human MT310 cells assessed as cell death after 18 hrs 18524604
T98G EC50 = 4680.0 nM 5.33 Cytotoxicity against human T98G 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 5
14505654 10.1016/s0960-894x(03)00729-7 Cannabinoid receptor 1 2
14505654 10.1016/s0960-894x(03)00729-7 Cannabinoid receptor 2 1
17521177 10.1021/jm0610705 Cannabinoid receptor 1 1
17521177 10.1021/jm0610705 Cannabinoid receptor 2 1
19230659 10.1016/j.bmcl.2009.01.100 Cannabinoid receptor 2 1
19230659 10.1016/j.bmcl.2009.01.100 Cannabinoid receptor 1 1
19230659 10.1016/j.bmcl.2009.01.100 Unchecked 1
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 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

Data from ChEMBL 36 via Core Engine