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Compound Detail

CHEMBL4212176

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Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212176
Phase Preclinical
Structure Type MOL
InChI Key GJKURPNQOJQXPQ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.59
ALogP
6
HBA
1
HBD
92.8
PSA (Ų)
0.66
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 C20H16F3N5O2
MW 415.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.21

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 IC50 8.7 8.7 2.0 1
Voltage-dependent T-type calcium channel subunit alpha-1G
CHEMBL4641
 IC50 8.64 8.64 2.3 1
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 7.6 7.6 25.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 5.83 5.83 1480.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 6500.0 nM Rattus norvegicus
F 95.0 % Rattus norvegicus
T1/2 3.7 hr 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 = 2.0 nM 8.7 Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 2.3 nM 8.64 Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 25.0 nM 7.6 Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells asse... 29116786
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 1480.0 nM 5.83 Inhibition of recombinant Cav1.2 (unknown origin) expressed in HEK293 cells asse... 29116786
Cytochrome P450 3A4 IC50 = 17000.0 nM 4.77 Inhibition of human CYP3A4 using testosterone as substrate preincubated for 30 m... 29116786

Literature References

PubMed DOI Target Context # Activities
29116786 10.1021/acs.jmedchem.7b01236 ADMET 6
29116786 10.1021/acs.jmedchem.7b01236 Rattus norvegicus 6
29116786 10.1021/acs.jmedchem.7b01236 Cytochrome P450 3A4 2
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-1I 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 No relevant target 1
29116786 10.1021/acs.jmedchem.7b01236 Mus musculus 1

Data from ChEMBL 36 via Core Engine