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Compound Detail

CHEMBL4205005

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CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205005
Phase Preclinical
Structure Type MOL
InChI Key KPGSICCPLOYMLZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.46
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.72
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 C20H20F2N4O
MW 370.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.47

Activity Summary

IC50 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 IC50 9.05 9.05 0.9 1
Voltage-dependent T-type calcium channel subunit alpha-1G
CHEMBL4641
 IC50 8.82 8.82 1.5 1
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 8.47 8.47 3.4 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 5.15 5.15 7100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.013 - 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 = 0.89 nM 9.05 Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 1.5 nM 8.82 Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 3.4 nM 8.47 Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 7100.0 nM 5.15 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 ADMET 7
29116786 10.1021/acs.jmedchem.7b01236 Unchecked 5
29116786 10.1021/acs.jmedchem.7b01236 No relevant target 3
29116786 10.1021/acs.jmedchem.7b01236 Voltage-dependent T-type calcium channel subunit alpha-1I 1
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 L-type calcium channel subunit alpha-1C 1
29116786 10.1021/acs.jmedchem.7b01236 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine