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Compound Detail

CHEMBL561360

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CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561360
Phase Preclinical
Structure Type MOL
InChI Key RZXQBIKGWSLVEK-JCNLHEQBSA-N
4
Targets
19
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.68
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.72
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO3S
MW 385.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 9 meas. best 10.55
EC50 7 meas. best 6.77
Kd 3 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.55 7.564 0.0 5
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.8 7.0067 16.0 3
RNA-directed RNA polymerase
CHEMBL4296320
 Kd 7.48 6.925 33.0 2
Genome polyprotein
CHEMBL3638332
 IC50 7.46 7.46 35.0 1
Unchecked
CHEMBL612545
 Kd 7.39 7.39 41.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.77 6.31 170.0 7

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.08 - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.028 nM 10.55 Inhibition of HCV GT1b NS5B polymerase 20584604
Unchecked IC50 = 9.0 nM 8.05 Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase 19877603
RNA-directed RNA polymerase IC50 = 16.0 nM 7.8 Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Palm site 1 an... 19877603
RNA-directed RNA polymerase Kd = 33.0 nM 7.48 Inhibition of HCV NS5B polymerase M414T mutant 20584604
Genome polyprotein IC50 = 35.0 nM 7.46 Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase 27520942
RNA-directed RNA polymerase IC50 = 40.0 nM 7.4 Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Thumb site 1 P... 19877603
Unchecked Kd = 41.0 nM 7.39 Inhibition of wild type HCV GT1b NS5B polymerase 20584604
Unchecked IC50 = 60.0 nM 7.22 Inhibition of purified Hepatitis C virus NS5B 24986660
Unchecked IC50 = 100.0 nM 7.0 Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Thumb site 2 R... 19877603
Hepatitis C virus EC50 = 170.0 nM 6.77 Antiviral activity against Hepatitis C virus H77 genotype 1a infected in human H... 24144213
Hepatitis C virus EC50 = 230.0 nM 6.64 Antiviral activity against HSV Con1 GT1b infected in HuH7 cells by replicon assa... 20584604
Hepatitis C virus EC50 = 270.0 nM 6.57 Antiviral activity against Hepatitis C virus genotype 1b by cell-based replicon ... 24986660
Hepatitis C virus EC50 = 369.0 nM 6.43 Antiviral activity against HCV assessed as inhibition of viral RNA replication i... 27520942
RNA-directed RNA polymerase Kd = 427.0 nM 6.37 Inhibition of HCV NS5B polymerase L419M mutant 20584604
Hepatitis C virus EC50 = 593.0 nM 6.23 Antiviral activity against Hepatitis C virus Con1 genotype 1b infected in human ... 24144213
Hepatitis C virus EC50 = 1400.0 nM 5.85 Antiviral activity against HCV1b Con1 infected in human Huh7 clone HBI10A cells ... 19877603
RNA-directed RNA polymerase IC50 = 1500.0 nM 5.82 Inhibition of HCV NS5B RNA dependent RNA polymerase 27520942
Hepatitis C virus EC50 = 2100.0 nM 5.68 Antiviral activity against Hepatitis C virus H77 genotype 1a infected in human H... 24144213
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of HCV2b.2 NS5B Cdelta21 RNA dependent RNA polymerase 19877603

Literature References

PubMed DOI Target Context # Activities
18852280 10.1128/aac.00669-08 Hepatitis C virus 6
19877603 10.1021/jm900517t Unchecked 3
24144213 10.1021/jm401420j Hepatitis C virus 3
19877603 10.1021/jm900517t RNA-directed RNA polymerase 3
20584604 10.1016/j.bmcl.2010.06.008 Unchecked 3
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
20584604 10.1016/j.bmcl.2010.06.008 RNA-directed RNA polymerase 2
20584604 10.1016/j.bmcl.2010.06.008 Hepatitis C virus 1
20584604 10.1016/j.bmcl.2010.06.008 ADMET 1
19877603 10.1021/jm900517t ADMET 1
24144213 10.1021/jm401420j NON-PROTEIN TARGET 1
24144213 10.1021/jm401420j MT4 1
24144213 10.1021/jm401420j Huh-7 1
24986660 10.1016/j.bmcl.2014.06.031 Unchecked 1
24986660 10.1016/j.bmcl.2014.06.031 Hepatitis C virus 1
27520942 10.1016/j.bmcl.2016.01.042 Genome polyprotein 1
27520942 10.1016/j.bmcl.2016.01.042 Hepatitis C virus 1
27520942 10.1016/j.bmcl.2016.01.042 RNA-directed RNA polymerase 1
- 10.6019/CHEMBL4513161 Candida albicans 1
- 10.6019/CHEMBL4513161 HEK293 1

Data from ChEMBL 36 via Core Engine