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Compound Detail

CHEMBL230744

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Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230744
Phase Preclinical
Structure Type MOL
InChI Key XPRDGKCNHYYXEJ-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
5.54
ALogP
8
HBA
1
HBD
113.4
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34FN5O3
MW 531.63
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 9.0
EC50 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 8.344 1.0 5
Hepatitis C virus NS5B RNA-dependent RNA polymerase
CHEMBL5375
 IC50 8.52 8.52 3.0 1
Hepatitis C virus
CHEMBL379
 EC50 7.82 7.696 15.0 5
Cytochrome P450 2D6
CHEMBL289
 IC50 6.52 6.52 300.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.7 mL.min-1.kg-1 Rattus norvegicus
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
F 37.0 % Rattus norvegicus
F 31.0 % Rattus norvegicus
T1/2 0.88 hr Rattus norvegicus
T1/2 0.47 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by enzymatic assa... 17658778
Unchecked IC50 = 3.0 nM 8.52 Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by enzymatic assa... 17658778
Unchecked IC50 = 3.0 nM 8.52 Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by enzymatic assa... 17658778
Unchecked IC50 = 3.0 nM 8.52 Inhibition of HCV 1b isolate BK NS5B Cdelta21 polymerase 19209845
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 3.0 nM 8.52 Inhibition of Hepatitis C virus NS5B polymerase 36708678
Hepatitis C virus EC50 = 15.0 nM 7.82 Antiviral activity against Hepatitis C virus infected Huh7 cells 17658778
Hepatitis C virus EC50 = 15.0 nM 7.82 Antiviral activity against HCV 1b Con1 isolate in human Huh7.5 cells assessed as... 19209845
Hepatitis C virus EC50 = 15.0 nM 7.82 Antiviral activity against HCV assessed as reduction in viral growth 36708678
Hepatitis C virus EC50 = 30.0 nM 7.52 Antiviral activity against Hepatitis C virus infected Huh7 cells 17658778
Hepatitis C virus EC50 = 32.0 nM 7.5 Antiviral activity against Hepatitis C virus infected Huh7 cells 17658778
Unchecked IC50 = 70.0 nM 7.16 Inhibition of HCV 1a NS5B delta21 RNA dependent RNA polymerase by enzymatic assa... 17658778
Cytochrome P450 2D6 IC50 = 300.0 nM 6.52 Inhibition of CYP2D6 in human liver microsomes 19209845
Cytochrome P450 2D6 IC50 = 300.0 nM 6.52 Inhibition of CYP2D6 (unknown origin) 36708678

Literature References

PubMed DOI Target Context # Activities
17658778 10.1021/jm0704447 Rattus norvegicus 8
17658778 10.1021/jm0704447 Unchecked 5
17658778 10.1021/jm0704447 Hepatitis C virus 3
17658778 10.1021/jm0704447 ADMET 3
19209845 10.1021/jm8014537 Cytochrome P450 2D6 1
19209845 10.1021/jm8014537 Unchecked 1
19209845 10.1021/jm8014537 Hepatitis C virus 1
19209845 10.1021/jm8014537 ADMET 1
36708678 10.1016/j.ejmech.2023.115136 Hepatitis C virus NS5B RNA-dependent RNA polymerase 1
36708678 10.1016/j.ejmech.2023.115136 Cytochrome P450 2D6 1
36708678 10.1016/j.ejmech.2023.115136 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine