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

CHEMBL4590632

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=C1NC(=O)C2C1C1(Cl)c3ccccc3C2(Cl)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590632
Phase Preclinical
Structure Type MOL
InChI Key BKMAOYXRRTVIDE-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
2.87
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11Cl2NO2
MW 344.20
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

EC50 3 meas. best 6.66
IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Left atrium
CHEMBL2367407
 EC50 6.66 6.66 220.0 1
Right atrium
CHEMBL2367363
 EC50 6.33 6.33 470.0 1
Ileum
CHEMBL613680
 EC50 6.31 6.31 490.0 1
Voltage-gated calcium channel
CHEMBL2363032
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Left atrium EC50 = 220.0 nM 6.66 Negative inotropic activity in guinea pig left atrium assessed as decrease in de... 30530190
Right atrium EC50 = 470.0 nM 6.33 Negative inotropic activity in guinea pig spontaneously beating spontaneously be... 30530190
Ileum EC50 = 490.0 nM 6.31 Inhibition of calcium-induced contraction in K+-depolarized guinea pig ileum 30530190
Voltage-gated calcium channel IC50 = 15000.0 nM 4.82 Inhibition of K+-induced voltage gated calcium channel opening in human SH-SY5Y ... 30530190

Literature References

PubMed DOI Target Context # Activities
30530190 10.1016/j.ejmech.2018.12.003 Ileum 2
30530190 10.1016/j.ejmech.2018.12.003 Right atrium 2
30530190 10.1016/j.ejmech.2018.12.003 Left atrium 2
30530190 10.1016/j.ejmech.2018.12.003 Voltage-gated calcium channel 2
30530190 10.1016/j.ejmech.2018.12.003 SH-SY5Y 2
30530190 10.1016/j.ejmech.2018.12.003 Glycogen synthase kinase-3 beta 2
30530190 10.1016/j.ejmech.2018.12.003 Aorta 1

Data from ChEMBL 36 via Core Engine