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Compound Detail

CHEMBL4205399

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CC(C)c1ccc(CC(=O)Nc2ccn(CC3CCC(F)(F)CO3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205399
Phase Preclinical
Structure Type MOL
InChI Key GYBBSOIWVDROMG-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.00
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25F2N3O2
MW 377.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 IC50 8.92 8.86 1.2 2
Voltage-dependent T-type calcium channel subunit alpha-1G
CHEMBL4641
 IC50 8.66 8.455 2.2 2
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 8.26 8.055 5.5 2

Pharmacokinetic Data

Parameter Value Units Species
CL 100.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 1.2 nM 8.92 Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 1.6 nM 8.8 Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 2.2 nM 8.66 Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 5.5 nM 8.26 Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 5.6 nM 8.25 Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 14.0 nM 7.85 Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells asse... 29116786

Literature References

PubMed DOI Target Context # Activities
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1H 2
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1I 2
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1G 2
29116786 10.1021/acs.jmedchem.7b01236 No relevant target 2
29116786 10.1021/acs.jmedchem.7b01236 ADMET 2
29116786 10.1021/acs.jmedchem.7b01236 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine