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Compound Detail

CHEMBL4789248

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CCCOn1cc(CC(=O)Nc2ccncc2Cl)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789248
Phase Preclinical
Structure Type MOL
InChI Key GXILPORWLFNGHC-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
3.71
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3O2
MW 343.81
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

EC50 8 meas. best 7.22
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.22 6.1588 60.0 8
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against VSVG/wild-type HIV-1 infected in human HEK 293T cells... 32004936
Unchecked IC50 = 110.0 nM 6.96 Inhibition of HIV-1 reverse transcriptase RNA-dependent DNA polymerase activity ... 32004936
Human immunodeficiency virus 1 EC50 = 180.0 nM 6.75 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase Y181C muta... 32004936
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase K103N muta... 32004936
Human immunodeficiency virus 1 EC50 = 1180.0 nM 5.93 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase L100I/K103... 32004936
Human immunodeficiency virus 1 EC50 = 1270.0 nM 5.9 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase V108I/K103... 32004936
Human immunodeficiency virus 1 EC50 = 1380.0 nM 5.86 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase G190A/K103... 32004936
Human immunodeficiency virus 1 EC50 = 1850.0 nM 5.73 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase K103N/Y181... 32004936
Human immunodeficiency virus 1 EC50 = 1890.0 nM 5.72 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase Y188L muta... 32004936

Literature References

PubMed DOI Target Context # Activities
32004936 10.1016/j.ejmech.2020.112071 Unchecked 10
32004936 10.1016/j.ejmech.2020.112071 Human immunodeficiency virus 1 9
32004936 10.1016/j.ejmech.2020.112071 HEK-293T 1

Data from ChEMBL 36 via Core Engine