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Compound Detail

CHEMBL3754170

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O=S1(c2ccccc2)=NC(=S)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754170
Phase Preclinical
Structure Type MOL
InChI Key JUIVJWBDXPKTJB-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
3.28
ALogP
2
HBA
1
HBD
41.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2OS2
MW 274.37
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.02 6.02 950.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.02 6.02 950.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 950.0 nM 6.02 Inhibition of HIV1 reverse transcriptase 26708112
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 950.0 nM 6.02 Inhibition of HIV1 reverse transcriptase 30516990
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 LAV infected in human CEM-SS cells assessed as ... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 SK-1 infected in human CEM-SS cells assessed as... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 214 infected in human CEM-SS cells assessed as ... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 205 infected in human CEM-SS cells assessed as ... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 G infected in human CEM-SS cells assessed as re... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 TP-1 infected in human CEM-SS cells assessed as... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 KELL infected in human CEM-SS cells assessed as... 37393791
Human immunodeficiency virus 1 IC50 = 950.0 nM 6.02 Antiviral activity against HIV-1 PM16 infected in human CEM-SS cells assessed as... 37393791

Literature References

PubMed DOI Target Context # Activities
37393791 10.1016/j.ejmech.2023.115586 Human immunodeficiency virus 1 8
26708112 10.1016/j.ejmech.2015.11.025 Human immunodeficiency virus type 1 reverse transcriptase 1
30516990 10.1021/acs.jmedchem.8b00843 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine