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Compound Detail

CHEMBL3608945

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CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608945
Phase Preclinical
Structure Type MOL
InChI Key MLDXNVWBLNAZSD-RPFOIHMYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
5.82
ALogP
4
HBA
1
HBD
58.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N3O2
MW 459.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.06

Activity Summary

IC50 4 meas. best 6.46
EC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heart
CHEMBL613629
 EC50 7.38 7.38 42.0 1
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 6.46 6.415 350.0 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 6.27 6.215 533.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heart EC50 = 42.0 nM 7.38 Increase in coronary flow in Wistar rat Langendorff isolated perfused heart 26231163
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 350.0 nM 6.46 Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 ce... 26231163
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 432.0 nM 6.37 Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 ce... 26231163
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 533.0 nM 6.27 Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 ce... 26231163
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 699.0 nM 6.16 Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 ce... 26231163

Literature References

PubMed DOI Target Context # Activities
26231163 10.1016/j.bmcl.2015.07.038 Heart 2
26231163 10.1016/j.bmcl.2015.07.038 Voltage-dependent L-type calcium channel subunit alpha-1C 2
26231163 10.1016/j.bmcl.2015.07.038 Voltage-dependent T-type calcium channel subunit alpha-1H 2

Data from ChEMBL 36 via Core Engine