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Compound Detail

CHEMBL434351

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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434351
Phase Preclinical
Structure Type MOL
InChI Key RPBMPWGKZFLMFN-OKFSJJLXSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

378.6
MW (Da)
6.47
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34O2
MW 378.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.65

Activity Summary

Ki 15 meas. best 8.17
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.17 8.17 6.8 2
Cannabinoid receptor 1
CHEMBL3571
 Ki 8.17 8.17 6.8 5
Cannabinoid receptor 2
CHEMBL253
 Ki 7.28 7.28 52.0 3
Cannabinoid receptor 2
CHEMBL5373
 Ki 7.28 7.28 52.0 5
Cannabinoid receptor 1
CHEMBL218
 EC50 5.82 5.82 1530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 of rat brain 15999995
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Displacement of [3H]CP-55940 from rat brain CB1 receptor 16387492
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosome membrane 18826296
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Binding affinity to CB1 receptor 19250829
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Displacement of [3H]CP-55940 from CB1 receptor in rat brain 20593789
Cannabinoid receptor 1 Ki = 6.8 nM 8.17 Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membra... 23621789
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Inhibition of [3H]CP-55940 binding to cannabinoid receptor 2 of mouse spleen mem... 15999995
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Displacement of [3H]CP-55940 from mouse spleen CB2 receptor 16387492
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane 18826296
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Binding affinity to CB2 receptor 19250829
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in HEK293 cell me... 20593789
Cannabinoid receptor 2 Ki = 52.48 nM 7.28 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 52.0 nM 7.28 Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen m... 23621789
Cannabinoid receptor 1 EC50 = 1530.0 nM 5.82 Agonist activity at human CB1 receptor transfected in human U2OS cells assessed ... 23621789

Literature References

PubMed DOI Target Context # Activities
23621789 10.1021/jm4000775 Rattus norvegicus 4
15999995 10.1021/jm058175c Rattus norvegicus 3
23621789 10.1021/jm4000775 Cannabinoid receptor 1 3
20593789 10.1021/jm100390h Cannabinoid receptor 2 2
18826296 10.1021/jm8005299 Cannabinoid receptor 2 1
23621789 10.1021/jm4000775 Cannabinoid receptor 2 1
23621789 10.1021/jm4000775 Unchecked 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 2 1
20593789 10.1021/jm100390h Cannabinoid receptor 1 1
19250829 10.1016/j.bmc.2008.11.059 Cannabinoid receptor 1 1
19250829 10.1016/j.bmc.2008.11.059 Cannabinoid receptor 2 1
15999995 10.1021/jm058175c Cannabinoid receptor 1 1
18826296 10.1021/jm8005299 Cannabinoid receptor 1 1
17521177 10.1021/jm0610705 Cannabinoid receptor 2 1
17521177 10.1021/jm0610705 Cannabinoid receptor 1 1
16387492 10.1016/j.bmcl.2005.12.026 Cannabinoid receptor 2 1
16387492 10.1016/j.bmcl.2005.12.026 Unchecked 1
16387492 10.1016/j.bmcl.2005.12.026 Cannabinoid receptor 1 1
15999995 10.1021/jm058175c Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine