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Compound Detail

CHEMBL1818350

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CCC(c1nc(SC2CCCC2)[nH]c(=O)c1C)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818350
Phase Preclinical
Structure Type MOL
InChI Key KSMUQSCQHJHTDD-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.93
ALogP
3
HBA
1
HBD
45.8
PSA (Ų)
0.77
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 C19H22F2N2OS
MW 364.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.06

Activity Summary

EC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 6.3956 11.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... 24933420
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 30525601
Human immunodeficiency virus 1 EC50 = 750.0 nM 6.12 Antiviral activity against HIV-1 IRLL98 harboring reverse transcriptase M41L, D6... 30525601
Human immunodeficiency virus 1 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 1000.0 nM 6.0 Antiviral activity against HIV-1 harboring reverse transcriptase K103N mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 1100.0 nM 5.96 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 1100.0 nM 5.96 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 30525601
Human immunodeficiency virus 1 EC50 = 1600.0 nM 5.8 Antiviral activity against HIV-1 harboring NNTRI-resistant reverse transcriptase... 24933420
Human immunodeficiency virus 1 EC50 = 1600.0 nM 5.8 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 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
21755950 10.1021/jm200734j A-375 1
24933420 10.1021/jm500284x MT4 1
30525601 10.1021/acs.jmedchem.8b01238 ADMET 1
30525601 10.1021/acs.jmedchem.8b01238 MT4 1

Data from ChEMBL 36 via Core Engine