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Compound Detail

CHEMBL4287330

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CCCOc1ccc2c(c1)c(C(=O)c1ccc(OC)cc1)cn2CC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287330
Phase Preclinical
Structure Type MOL
InChI Key HASICPCOVYESAH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.10
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO4
MW 407.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

Ki 2 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 5.87 5.87 1350.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 5.34 5.34 4527.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 1350.0 nM 5.87 Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expres... 29407590
Cannabinoid receptor 1 Ki = 4527.0 nM 5.34 Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expres... 29407590

Literature References

PubMed DOI Target Context # Activities
29407590 10.1016/j.ejmech.2017.11.076 Cannabinoid receptor 2 4
29407590 10.1016/j.ejmech.2017.11.076 Cannabinoid receptor 1 4
29407590 10.1016/j.ejmech.2017.11.076 HEK293 2
29407590 10.1016/j.ejmech.2017.11.076 Unchecked 1
29407590 10.1016/j.ejmech.2017.11.076 Proprotein convertase subtilisin/kexin type 9 1
29407590 10.1016/j.ejmech.2017.11.076 Free fatty acid receptor 4 1
29407590 10.1016/j.ejmech.2017.11.076 Interleukin-17A 1
29407590 10.1016/j.ejmech.2017.11.076 Leishmania donovani 1
29407590 10.1016/j.ejmech.2017.11.076 Potassium voltage-gated channel subfamily KQT member 2 1
29407590 10.1016/j.ejmech.2017.11.076 Potassium voltage-gated channel subfamily KQT member 3 1
29407590 10.1016/j.ejmech.2017.11.076 Nicotinamide N-methyltransferase 1

Data from ChEMBL 36 via Core Engine