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Compound Detail

CHEMBL475745

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O=C1NC(=O)C2C3c4ccccc4C(c4ccc(Cl)cc43)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475745
Phase Preclinical
Structure Type MOL
InChI Key UKJJKBLWMYINRP-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

309.8
MW (Da)
2.82
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClNO2
MW 309.75
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

IC50 5 meas. best 5.25
EC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Left atrium
CHEMBL2367407
 EC50 6.37 6.37 430.0 1
Right atrium
CHEMBL2367363
 EC50 5.61 5.61 2480.0 1
Ileum
CHEMBL613680
 EC50 5.48 5.48 3330.0 1
Unchecked
CHEMBL612545
 IC50 5.25 5.225 5600.0 2
Voltage-gated calcium channel
CHEMBL2363032
 IC50 4.82 4.82 15000.0 1
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 4.78 4.78 16500.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL2529
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Left atrium EC50 = 430.0 nM 6.37 Negative inotropic activity in guinea pig left atrium assessed as decrease in de... 30530190
Right atrium EC50 = 2480.0 nM 5.61 Negative inotropic activity in guinea pig spontaneously beating spontaneously be... 30530190
Ileum EC50 = 3330.0 nM 5.48 Inhibition of calcium-induced contraction in K+-depolarized guinea pig ileum 30530190
Unchecked IC50 = 5600.0 nM 5.25 Displacement of (-)-[3H]devapamil from L-type calcium channel in rabbit skeletal... 19203272
Unchecked IC50 = 6300.0 nM 5.2 Displacement of (+)-[3H]isradipine from L-type calcium channel in rabbit skeleta... 19203272
Voltage-gated calcium channel IC50 = 15000.0 nM 4.82 Inhibition of K+-induced voltage gated calcium channel opening in human SH-SY5Y ... 30530190
Voltage-gated L-type calcium channel IC50 = 16500.0 nM 4.78 Inhibition of L-type calcium channel in Sprague-Dawley rat caudal artery smooth ... 19203272
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 19400.0 nM 4.71 Inhibition of mouse brain L-type Cav1.2 channel by radioligand binding assay 19203272

Literature References

PubMed DOI Target Context # Activities
19203272 10.1021/jm801589x Voltage-gated L-type calcium channel 8
19203272 10.1021/jm801589x NON-PROTEIN TARGET 3
19203272 10.1021/jm801589x Unchecked 3
30530190 10.1016/j.ejmech.2018.12.003 Right atrium 3
30530190 10.1016/j.ejmech.2018.12.003 Ileum 2
30530190 10.1016/j.ejmech.2018.12.003 SH-SY5Y 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
19203272 10.1021/jm801589x Voltage-dependent L-type calcium channel subunit alpha-1C 1
30530190 10.1016/j.ejmech.2018.12.003 Aorta 1

Data from ChEMBL 36 via Core Engine