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Compound Detail

CHEMBL465460

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O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465460
Phase Preclinical
Structure Type MOL
InChI Key SCUGHUNYELWZGT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
5.95
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27Cl2N3O2
MW 448.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

EC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 6.8 6.8 158.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL - - Rattus norvegicus
CL - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 158.49 nM 6.8 Agonist activity at human CB2 receptor expressed in yeast cells assessed as degr... 19010671

Literature References

PubMed DOI Target Context # Activities
19010671 10.1016/j.bmcl.2008.10.118 Liver microsomes 2
19010671 10.1016/j.bmcl.2008.10.118 Cannabinoid receptor 1 2
19010671 10.1016/j.bmcl.2008.10.118 Cannabinoid receptor 2 2
19010671 10.1016/j.bmcl.2008.10.118 No relevant target 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 1A2 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 2C9 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 2C19 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 2D6 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 3A4 1
19010671 10.1016/j.bmcl.2008.10.118 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine