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Compound Detail

CHEMBL3892579

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O=C(Nc1ccc(F)cc1)N1N=C(c2ccncc2)CC1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892579
Phase Preclinical
Structure Type MOL
InChI Key RDQXNTXNNZITKD-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
18
PK Parameters
12
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.74
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F2N4O
MW 378.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

IC50 14 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent T-type calcium channel subunit alpha-1G
CHEMBL4641
 IC50 7.54 6.5467 29.0 3
Voltage-dependent T-type calcium channel subunit alpha-1H
CHEMBL1859
 IC50 7.48 6.6367 33.0 3
Voltage-dependent T-type calcium channel subunit alpha-1I
CHEMBL5558
 IC50 6.47 5.7767 340.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.75 5.75 1800.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.75 5.25 1800.0 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 5.19 5.19 6400.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.36 4.36 44000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 uL/min Homo sapiens
CL 104.0 uL/min Rattus norvegicus
CL 37.0 uL/min Mus musculus
CL 110.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 27.0 nM Rattus norvegicus
Cmax 150.0 nM Rattus norvegicus
Cmax 160.0 nM Canis lupus familiaris
F 4.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
Fu 0.02 - Homo sapiens
Fu 0.03 - Rattus norvegicus
Fu 0.5 - Rattus norvegicus
T1/2 7.1 hr Rattus norvegicus
T1/2 120.0 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Tmax 6.6 hr Rattus norvegicus
Tmax 0.75 hr Canis lupus familiaris

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 = 29.0 nM 7.54 Inhibition of T-type calcium channel Cav3.1 (unknown origin) expressed in HEK293... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 33.0 nM 7.48 Inhibition of recombinant T-type calcium channel Cav3.2 (unknown origin) express... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 220.0 nM 6.66 Inhibition of human T-type calcium channel Cav3.2 expressed in CHO cells assesse... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 340.0 nM 6.47 Inhibition of T-type calcium channel Cav3.3 (unknown origin) expressed in HEK293... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 450.0 nM 6.35 Inhibition of human T-type calcium channel Cav3.1 expressed in CHO cells assesse... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1H IC50 = 1700.0 nM 5.77 Inhibition of human T-type calcium channel Cav3.2 expressed in CHO cells assesse... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1G IC50 = 1800.0 nM 5.75 Inhibition of human T-type calcium channel Cav3.1 expressed in CHO cells assesse... 27579577
Cytochrome P450 3A4 IC50 = 1800.0 nM 5.75 Inhibition of CYP3A4 (unknown origin) using testosterone as substrate 27579577
Cytochrome P450 2C9 IC50 = 1800.0 nM 5.75 Inhibition of CYP2C9 (unknown origin) 27579577
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 2000.0 nM 5.7 Inhibition of human T-type calcium channel Cav3.3 expressed in CHO cells assesse... 27579577
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 6400.0 nM 5.19 Inhibition of recombinant T-type calcium channel Cav1.2 (unknown origin) express... 27579577
Voltage-dependent T-type calcium channel subunit alpha-1I IC50 = 7000.0 nM 5.16 Inhibition of human T-type calcium channel Cav3.3 expressed in CHO cells assesse... 27579577
Cytochrome P450 3A4 IC50 = 18000.0 nM 4.75 Inhibition of CYP3A4 (unknown origin) using midazolam as substrate 27579577
Cytochrome P450 2D6 IC50 = 44000.0 nM 4.36 Inhibition of CYP2D6 (unknown origin) 27579577

Literature References

PubMed DOI Target Context # Activities
27579577 10.1021/acs.jmedchem.6b00756 ADMET 35
27579577 10.1021/acs.jmedchem.6b00756 NON-PROTEIN TARGET 12
27579577 10.1021/acs.jmedchem.6b00756 Rattus norvegicus 7
27579577 10.1021/acs.jmedchem.6b00756 Unchecked 4
27579577 10.1021/acs.jmedchem.6b00756 Voltage-dependent T-type calcium channel subunit alpha-1H 3
27579577 10.1021/acs.jmedchem.6b00756 Voltage-dependent T-type calcium channel subunit alpha-1G 3
27579577 10.1021/acs.jmedchem.6b00756 Voltage-dependent T-type calcium channel subunit alpha-1I 3
27579577 10.1021/acs.jmedchem.6b00756 No relevant target 2
27579577 10.1021/acs.jmedchem.6b00756 Cytochrome P450 3A4 2
27579577 10.1021/acs.jmedchem.6b00756 Voltage-dependent L-type calcium channel subunit alpha-1C 1
27579577 10.1021/acs.jmedchem.6b00756 Cytochrome P450 2C9 1
27579577 10.1021/acs.jmedchem.6b00756 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine