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Compound Detail

CHEMBL599217

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O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599217
Phase Preclinical
Structure Type MOL
InChI Key PPVBMJIAJXVQFX-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
5.89
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.39
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 C31H31N3O
MW 461.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

IC50 5 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1
CHEMBL3885653
 IC50 6.82 6.82 150.0 1
N-type calcium channel alpha-1b/alpha2delta-1/beta-1b
CHEMBL4106160
 IC50 6.82 6.82 150.0 1
Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b
CHEMBL3988638
 IC50 5.74 5.6 1840.0 2
Unchecked
CHEMBL612545
 IC50 5.74 5.74 1840.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1153.56 ng.hr.mL-1 Rattus norvegicus
AUC 1285.58 ng.hr.mL-1 Rattus norvegicus
Cmax 292.0 nM Rattus norvegicus
Cmax 2933.0 nM Rattus norvegicus
F 22.0 % Rattus norvegicus
T1/2 11.0 hr Rattus norvegicus
T1/2 6.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-type calcium channel alpha-1b/alpha2delta-1/beta-1b IC50 = 150.0 nM 6.82 Inhibition of N type calcium channel alpha-1b/alpha-2-delta-1/beta-1b expressed ... 20117000
Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 IC50 = 150.0 nM 6.82 Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity... 19815411
Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b IC50 = 1840.0 nM 5.74 Inhibition of L type calcium channel alpha-1c/alpha-2-delta-1/beta-1b expressed ... 20117000
Unchecked IC50 = 1840.0 nM 5.74 Blocking of rat Voltage-dependent L-type calcium channel alpha1c/alpha2delta-1/b... 19815411
Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b IC50 = 3500.0 nM 5.46 Inhibition of L-type calcium channel alpha-1c/alpha-2-delta-1/beta-1b expressed ... 20117000

Literature References

PubMed DOI Target Context # Activities
20117000 10.1016/j.bmcl.2010.01.008 Rattus norvegicus 10
20117000 10.1016/j.bmcl.2010.01.008 Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b 2
19815411 10.1016/j.bmcl.2009.09.008 Unchecked 2
20117000 10.1016/j.bmcl.2010.01.008 No relevant target 1
20117000 10.1016/j.bmcl.2010.01.008 N-type calcium channel alpha-1b/alpha2delta-1/beta-1b 1
19815411 10.1016/j.bmcl.2009.09.008 Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 1

Data from ChEMBL 36 via Core Engine