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Compound Detail

CHEMBL4207291

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CCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207291
Phase Preclinical
Structure Type MOL
InChI Key UXEUCTHNMIENKB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.88
ALogP
6
HBA
1
HBD
92.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F3N5O2
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.24

Activity Summary

IC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent T-type calcium channel subunit alpha-1G
CHEMBL4641
 IC50 8.96 8.96 1.1 1
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 IC50 8.54 8.54 2.9 1
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 8.11 8.11 7.8 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 1.1 nM 8.96 Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 2.9 nM 8.54 Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 7.8 nM 8.11 Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 1100.0 nM 5.96 Inhibition of recombinant Cav1.2 (unknown origin) expressed in HEK293 cells asse... 29116786

Literature References

PubMed DOI Target Context # Activities
29116786 10.1021/acs.jmedchem.7b01236 No relevant target 3
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1H 1
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1G 1
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1I 1
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent L-type calcium channel subunit alpha-1C 1
29116786 10.1021/acs.jmedchem.7b01236 ADMET 1

Data from ChEMBL 36 via Core Engine