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Compound Detail

CHEMBL85947

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Cc1c(O)nc(SC(C)C)nc1C(C)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85947
Phase Preclinical
Structure Type MOL
InChI Key ZQCPKQJODQWPGV-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.42
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.67
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 C16H18F2N2OS
MW 324.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

EC50 8 meas. best 9.0
IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 7.4963 1.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... 24933420
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells 11472208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 Inhibitory activity against HIV-1 recombinant reverse transcriptase. 11472208
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 145.0 nM 6.84 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601

Literature References

PubMed DOI Target Context # Activities
30525601 10.1021/acs.jmedchem.8b01238 Human immunodeficiency virus 1 9
24933420 10.1021/jm500284x Human immunodeficiency virus 1 6
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
11472208 10.1021/jm010853h MT4 2
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
11472208 10.1021/jm010853h Human immunodeficiency virus 1 1
11472208 10.1021/jm010853h Human immunodeficiency virus type 1 reverse transcriptase 1
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