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Compound Detail

CHEMBL451812

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COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451812
Phase Preclinical
Structure Type MOL
InChI Key DYCQZLTXFOLEKQ-DHZHZOJOSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

483.9
MW (Da)
4.52
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClNO6
MW 483.95
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.13

Activity Summary

IC50 10 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 5.75 5.18 1800.0 5
Unchecked
CHEMBL612545
 IC50 5.58 5.55 2600.0 4
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL4478
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel IC50 = 1800.0 nM 5.75 Inhibition of Voltage-dependent L-type calcium channel in rat thoracic aorta rin... 21514827
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of Voltage-dependent N-type calcium channel- mediated calcium influx ... 21514827
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of Voltage-dependent N-type calcium channel- mediated calcium influx ... 21514827
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of voltage-dependent N-type calcium channel in human IMR32 cells asse... 18684623
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of Voltage-dependent N-type calcium channel- mediated calcium influx ... 21514827
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 3000.0 nM 5.52 Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cel... 22560585
Voltage-gated L-type calcium channel IC50 = 8100.0 nM 5.09 Inhibition of voltage-dependent L-type calcium channel in rat thoracic aorta rin... 18684623
Voltage-gated L-type calcium channel IC50 = 8100.0 nM 5.09 Inhibition of Voltage-dependent L-type calcium channel in rat thoracic aorta rin... 21514827
Voltage-gated L-type calcium channel IC50 = 8100.0 nM 5.09 Inhibition of L-type voltage-dependent calcium channel in Sprague-Dawley rat aor... 22560585
Voltage-gated L-type calcium channel IC50 = 13200.0 nM 4.88 Inhibition of Voltage-dependent L-type calcium channel in rat thoracic aorta rin... 21514827

Literature References

PubMed DOI Target Context # Activities
21514827 10.1016/j.bmcl.2011.04.007 Unchecked 3
21514827 10.1016/j.bmcl.2011.04.007 Voltage-gated L-type calcium channel 3
18684623 10.1016/j.bmcl.2008.07.096 Unchecked 2
18684623 10.1016/j.bmcl.2008.07.096 No relevant target 2
18684623 10.1016/j.bmcl.2008.07.096 Voltage-gated L-type calcium channel 1
22560585 10.1016/j.bmcl.2012.04.051 Voltage-gated L-type calcium channel 1
22560585 10.1016/j.bmcl.2012.04.051 Voltage-dependent N-type calcium channel subunit alpha-1B 1

Data from ChEMBL 36 via Core Engine