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Compound Detail

CHEMBL309899

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Cc1c(Cc2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309899
Phase Preclinical
Structure Type MOL
InChI Key JDNVZVKHBJZAPU-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.98
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.86
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 C17H18F2N2OS
MW 336.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

EC50 5 meas. best 7.4
IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.4 6.88 40.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.1 7.1 80.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.1 7.1 80.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 40.0 nM 7.4 Anti-HIV-1 activity against WTIIIB HIV-1 strain in MT-4 cells 11472208
MT4 EC50 = 80.0 nM 7.1 Concentration required to achieve 50% protection of MT-4 cells from HIV-1-induce... 10052969
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Effective concentration against HIV-1 induced cytopathogenicity in MT-4 cells 11472208
MT4 EC50 = 80.0 nM 7.1 Effective dose required to achieve protection of MT-4 cells from HIV-1 induced c... 14761194
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50... 10052969
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Inhibitory activity against HIV-1 recombinant reverse transcriptase. 11472208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 80.0 nM 7.1 Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase act... 14761194
Human immunodeficiency virus 1 IC50 = 80.0 nM 7.1 Antiviral activity against HIV1 19112024
MT4 EC50 = 1200.0 nM 5.92 Anti-HIV-1 activity against Y181C HIV-1 strain in MT-4 cells 11472208

Literature References

PubMed DOI Target Context # Activities
11472208 10.1021/jm010853h MT4 4
11472208 10.1021/jm010853h Human immunodeficiency virus 1 4
10052969 10.1021/jm980260f MT4 3
14761194 10.1021/jm0309856 MT4 2
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
10052969 10.1021/jm980260f Human immunodeficiency virus type 1 reverse transcriptase 1
11472208 10.1021/jm010853h Human immunodeficiency virus type 1 reverse transcriptase 1
11472208 10.1021/jm010853h Unchecked 1
14761194 10.1021/jm0309856 Human immunodeficiency virus type 1 reverse transcriptase 1
14761194 10.1021/jm0309856 Unchecked 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine