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Compound Detail

CHEMBL3609819

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COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609819
Phase Preclinical
Structure Type MOL
InChI Key OZBPEBNJOSXIBE-SKYBXZRDSA-N
6
Targets
8
Activities
2
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

503.7
MW (Da)
6.22
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N3O3
MW 503.69
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.03

Activity Summary

IC50 7 meas. best 7.08
EC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heart
CHEMBL613629
 EC50 8.15 8.15 7.0 1
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 7.08 7.08 84.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 6.41 6.41 387.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.85 5.85 1400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.52 5.0833 3000.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 198.0 ng.hr.mL-1 Rattus norvegicus
CL 58.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 127.06 nM Rattus norvegicus
F 7.0 % Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heart EC50 = 7.0 nM 8.15 Increase in coronary flow in Wistar rat Langendorff isolated perfused heart 26231163
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 84.0 nM 7.08 Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 ce... 26231163
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 387.0 nM 6.41 Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 ce... 26231163
Cytochrome P450 2D6 IC50 = 1400.0 nM 5.85 Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextrome... 26231163
Cytochrome P450 3A4 IC50 = 3000.0 nM 5.52 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazola... 26231163
Cytochrome P450 3A4 IC50 = 5500.0 nM 5.26 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in testoste... 26231163
Cytochrome P450 2C9 IC50 = 32000.0 nM 4.5 Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofen... 26231163
Cytochrome P450 3A4 IC50 = 34000.0 nM 4.47 Time dependent inhibition of CYP3A4 in human liver microsomes assessed as reduct... 26231163

Literature References

PubMed DOI Target Context # Activities
26231163 10.1016/j.bmcl.2015.07.038 Rattus norvegicus 10
26231163 10.1016/j.bmcl.2015.07.038 No relevant target 4
26231163 10.1016/j.bmcl.2015.07.038 Cytochrome P450 3A4 3
26231163 10.1016/j.bmcl.2015.07.038 Plasma 2
26231163 10.1016/j.bmcl.2015.07.038 Cytochrome P450 2C9 1
26231163 10.1016/j.bmcl.2015.07.038 Cytochrome P450 2D6 1
26231163 10.1016/j.bmcl.2015.07.038 Unchecked 1
26231163 10.1016/j.bmcl.2015.07.038 Heart 1
26231163 10.1016/j.bmcl.2015.07.038 Voltage-dependent L-type calcium channel subunit alpha-1C 1
26231163 10.1016/j.bmcl.2015.07.038 Voltage-dependent T-type calcium channel subunit alpha-1H 1
26231163 10.1016/j.bmcl.2015.07.038 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine