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Compound Detail

CHEMBL85946

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CCC(C)Sc1nc(O)c(C)c(C(C)c2c(F)cccc2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85946
Phase Preclinical
Structure Type MOL
InChI Key QIUAPKYBHDKVCU-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.81
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.63
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 C17H20F2N2OS
MW 338.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

EC50 10 meas. best 9.05
IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.05 7.6175 0.9 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.7 7.7 20.0 1
MT4
CHEMBL388
 EC50 7.7 7.11 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... 24933420
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
MT4 EC50 = 20.0 nM 7.7 Anti-HIV-1 activity against WTIIIB HIV-1 strain in MT-4 cells 11472208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibitory activity against HIV-1 recombinant reverse transcriptase. 11472208
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells 11472208
Human immunodeficiency virus 1 EC50 = 71.0 nM 7.15 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 71.0 nM 7.15 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 79.0 nM 7.1 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
MT4 EC50 = 300.0 nM 6.52 Anti-HIV-1 activity against Y181C HIV-1 strain in MT-4 cells 11472208

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
11472208 10.1021/jm010853h MT4 4
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 Human immunodeficiency virus 1 1
11472208 10.1021/jm010853h Human immunodeficiency virus type 1 reverse transcriptase 1
11472208 10.1021/jm010853h Unchecked 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