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Compound Detail

CHEMBL3291176

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Cc1c(C(C)c2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291176
Phase Preclinical
Structure Type MOL
InChI Key YZRRSDVUHWWGGO-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

340.9
MW (Da)
4.52
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClFN2OS
MW 340.85
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.61

Activity Summary

EC50 10 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.4 7.233 0.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.04 nM 10.4 Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... 24933420
Human immunodeficiency virus 1 EC50 = 0.04 nM 10.4 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus 1 EC50 = 75.0 nM 7.12 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 250.0 nM 6.6 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 250.0 nM 6.6 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV-1 harboring reverse transcriptase K103N/Y181C dou... 30525601
Human immunodeficiency virus 1 EC50 = 3400.0 nM 5.47 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 3400.0 nM 5.47 Antiviral activity against HIV-1 harboring reverse transcriptase Y188L mutant in... 30525601

Literature References

PubMed DOI Target Context # Activities
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 11
24933420 10.1021/jm500284x Human immunodeficiency virus 1 8
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