Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2063249

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063249
Phase Preclinical
Structure Type MOL
InChI Key DCBLGKIQORLRGE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

470.3
MW (Da)
4.87
ALogP
7
HBA
1
HBD
95.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17Cl2N5O3
MW 470.32
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

Ki 2 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 10.1 9.435 0.1 2

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.08 nM 10.1 Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as ... 24900484
Cannabinoid receptor 1 Ki = 1.7 nM 8.77 Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells ... 24900484

Literature References

PubMed DOI Target Context # Activities
24900484 10.1021/ml3000325 MDCK 2
24900484 10.1021/ml3000325 Cannabinoid receptor 1 2
24900484 10.1021/ml3000325 Liver microsomes 1
24900484 10.1021/ml3000325 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine