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Compound Detail

CHEMBL3291178

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CCC(C)Sc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291178
Phase Preclinical
Structure Type MOL
InChI Key DMGVYRHFDSPCAD-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

354.9
MW (Da)
4.91
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClFN2OS
MW 354.88
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.45

Activity Summary

EC50 8 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.52 7.2838 0.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... 24933420
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus 1 EC50 = 95.0 nM 7.02 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus 1 EC50 = 320.0 nM 6.5 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 320.0 nM 6.5 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 410.0 nM 6.39 Antiviral activity against HIV-1 harboring reverse transcriptase K103N/Y181C dou... 30525601

Literature References

PubMed DOI Target Context # Activities
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 10
24933420 10.1021/jm500284x Human immunodeficiency virus 1 7
24933420 10.1021/jm500284x Unchecked 4
24933420 10.1021/jm500284x Human immunodeficiency virus type 1 reverse transcriptase 4
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus type 1 reverse transcriptase 4
30525601 10.1021/acs.jmedchem.8b01238 Unchecked 3
24933420 10.1021/jm500284x MT4 1
30525601 10.1021/acs.jmedchem.8b01238 MT4 1
30525601 10.1021/acs.jmedchem.8b01238 ADMET 1

Data from ChEMBL 36 via Core Engine