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Compound Detail

CHEMBL4874932

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O=C(Nc1nc2c(Cl)cccc2s1)c1cnc(C(F)(F)F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874932
Phase Preclinical
Structure Type MOL
InChI Key MGBOXCPPAOSTHN-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
4.68
ALogP
5
HBA
1
HBD
54.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H5ClF3N3OS2
MW 363.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.75

Activity Summary

EC50 9 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.62 6.0263 240.0 8
Unchecked
CHEMBL612545
 EC50 5.71 5.71 1930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Anti-HIV activity against HIV1 Bal infected in human PBMC assessed as inhibition... 34795872
Human immunodeficiency virus 1 EC50 = 960.0 nM 6.02 Antiviral activity against wild type HIV1 97USSN54 infected in human CEM-GXR cel... 34795872
Human immunodeficiency virus 1 EC50 = 960.0 nM 6.02 Antiviral activity against antiretroviral-resistant HIV1 11845 harboring integra... 34795872
Human immunodeficiency virus 1 EC50 = 970.0 nM 6.01 Antiviral activity against antiretroviral-resistant HIV1 MVC-res harboring envel... 34795872
Human immunodeficiency virus 1 EC50 = 1160.0 nM 5.94 Antiviral activity against antiretroviral-resistant HIV1 443 harboring reverse t... 34795872
Human immunodeficiency virus 1 EC50 = 1170.0 nM 5.93 Antiviral activity against antiretroviral-resistant HIV1 2948 harboring protease... 34795872
Human immunodeficiency virus 1 EC50 = 1290.0 nM 5.89 Antiviral activity against wild type HIV1 NL4-3 infected in human CEM-GXR cells ... 34795872
Human immunodeficiency virus 1 EC50 = 1660.0 nM 5.78 Antiviral activity against HIV1 NL4-3 infected in human CEM-GXR cells assessed a... 34795872
Unchecked EC50 = 1930.0 nM 5.71 Anti-HIV activity against HIV1 3B infected in human PBMC assessed as inhibition ... 34795872

Literature References

PubMed DOI Target Context # Activities
34795872 10.1021/acsmedchemlett.1c00428 Unchecked 9
34795872 10.1021/acsmedchemlett.1c00428 Human immunodeficiency virus 1 8
34795872 10.1021/acsmedchemlett.1c00428 ADMET 6

Data from ChEMBL 36 via Core Engine