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Compound Detail

CHEMBL4634954

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CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634954
Phase Preclinical
Structure Type MOL
InChI Key ZMKYHHMOPNGIDE-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
26
PK Parameters
17
Publications
0
Known Names

Molecular Properties

412.0
MW (Da)
3.53
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30ClN5
MW 411.98
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.94

Activity Summary

EC50 14 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.72 7.5555 1.9 11
Zika virus
CHEMBL4296612
 EC50 5.66 5.475 2190.0 2
Coxsackievirus B3
CHEMBL613554
 EC50 5.13 5.13 7410.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5415.2 ng.hr.mL-1 Rattus norvegicus
AUC 9589.46 ng.hr.mL-1 Rattus norvegicus
AUC 1072.46 ng.hr.mL-1 Canis lupus familiaris
AUC 1275.09 ng.hr.mL-1 Canis lupus familiaris
CL 18.14 mL.min-1.kg-1 Rattus norvegicus
CL 37.44 mL.min-1.kg-1 Rattus norvegicus
CL 79.22 mL.min-1.kg-1 Canis lupus familiaris
CL 200.44 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1497.65 nM Rattus norvegicus
Cmax 1215.35 nM Rattus norvegicus
Cmax 1291.08 nM Canis lupus familiaris
Cmax 229.4 nM Canis lupus familiaris
F 59.0 % Rattus norvegicus
F 39.0 % Rattus norvegicus
T1/2 14.34 hr Rattus norvegicus
T1/2 12.83 hr Rattus norvegicus
T1/2 7.28 hr Canis lupus familiaris
T1/2 12.72 hr Canis lupus familiaris
T1/2 0.5483 hr Mus musculus
T1/2 1.527 hr Homo sapiens
Tmax 3.08 hr Rattus norvegicus
Tmax 3.0 hr Canis lupus familiaris
Vd 20.06 L.kg-1 Rattus norvegicus
Vd 34.83 L.kg-1 Rattus norvegicus
Vd 49.18 L.kg-1 Canis lupus familiaris
Vd 238.12 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 1.9 nM 8.72 Antiviral activity against HCV expressing NS3 A156T mutant by qRT-PCR analysis b... 32378892
Hepatitis C virus EC50 = 3.0 nM 8.52 Antiviral activity against wild type HCV by qRT-PCR analysis based by Reed-Muenc... 32378892
Hepatitis C virus EC50 = 4.4 nM 8.36 Antiviral activity against HCV expressing NS5B S282T mutant by qRT-PCR analysis ... 32378892
Hepatitis C virus EC50 = 6.0 nM 8.22 Antiviral activity against HCV with wild type glycoprotein E1 infected in human ... 32378892
Hepatitis C virus EC50 = 22.0 nM 7.66 Antiviral activity against HCV J6/JFH/JC1 infected in human Huh7.5 cells assesse... 32378892
Hepatitis C virus EC50 = 30.0 nM 7.52 Antiviral activity against HCV expressing NS3 D168V mutant by qRT-PCR analysis b... 32378892
Hepatitis C virus EC50 = 83.0 nM 7.08 Antiviral activity against HCV J6/JFH/JC1 infected in human Huh7.5 cells incubat... 32378892
Hepatitis C virus EC50 = 120.0 nM 6.92 Antiviral activity against HCV with glycoprotein E1 F291V mutant infected in hum... 32378892
Hepatitis C virus EC50 = 175.0 nM 6.76 Antiviral activity against HCV infected in human Huh7.5 cells incubated for 72 h... 35050619
Hepatitis C virus EC50 = 175.0 nM 6.76 Antiviral activity against HCV infected in human Huh7.5 cells incubated for 72 h... 35050619
Hepatitis C virus EC50 = 259.67 nM 6.59 Antiviral activity against HCVcc infected in human Huh7.5 cells assessed as inhi... 35050619
Zika virus EC50 = 2190.0 nM 5.66 Antiviral activity against ZIKV infected in HUVECs pre-infected with virus follo... 38493729
Zika virus EC50 = 5150.0 nM 5.29 Antiviral activity against Zika virus infected in Vero E6 cells assessed as redu... 32378892
Coxsackievirus B3 EC50 = 7410.0 nM 5.13 Antiviral activity against Coxsackievirus B3 infected in Vero cells assessed as ... 32378892

Literature References

PubMed DOI Target Context # Activities
32378892 10.1021/acs.jmedchem.0c00232 ADMET 38
32378892 10.1021/acs.jmedchem.0c00232 Hepatitis C virus 23
32378892 10.1021/acs.jmedchem.0c00232 Unchecked 5
35050619 10.1021/acs.jmedchem.1c01637 Hepatitis C virus 5
35050619 10.1021/acs.jmedchem.1c01637 Huh-7.5 4
38493729 10.1016/j.bmc.2024.117682 ADMET 4
35050619 10.1021/acs.jmedchem.1c01637 ADMET 3
32378892 10.1021/acs.jmedchem.0c00232 Influenza A virus 1
32378892 10.1021/acs.jmedchem.0c00232 Coxsackievirus B3 1
32378892 10.1021/acs.jmedchem.0c00232 Zika virus 1
32378892 10.1021/acs.jmedchem.0c00232 MDCK 1
32378892 10.1021/acs.jmedchem.0c00232 Vero 1
32378892 10.1021/acs.jmedchem.0c00232 Vero C1008 1
35050619 10.1021/acs.jmedchem.1c01637 Unchecked 1
35050619 10.1021/acs.jmedchem.1c01637 Histamine H1 receptor 1
38493729 10.1016/j.bmc.2024.117682 Zika virus 1
38493729 10.1016/j.bmc.2024.117682 HUVEC 1

Data from ChEMBL 36 via Core Engine