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Compound Detail

CHEMBL5180920

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COc1ccccc1C(C#N)c1nc(SC(C)C)[nH]c(=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180920
Phase Preclinical
Structure Type MOL
InChI Key CXDAPOCVEZSGLL-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.24
ALogP
5
HBA
1
HBD
78.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O2S
MW 329.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.22

Activity Summary

EC50 6 meas. best 7.4
IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.4 6.0983 40.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.8 6.8 158.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against NNRTI resistant wild type HIV-1 infected in human MT4... 35679690
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against drug-resistant HIV-1 E138K mutant infected in human M... 35679690
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 158.0 nM 6.8 Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubate... 35679690
Human immunodeficiency virus 1 EC50 = 400.0 nM 6.4 Antiviral activity against drug-resistant HIV-1 L100I mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 1910.0 nM 5.72 Antiviral activity against drug-resistant HIV-1 Y181C mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 3510.0 nM 5.46 Antiviral activity against drug-resistant HIV-1 K103 N mutant infected in human ... 35679690
Human immunodeficiency virus 1 EC50 = 27490.0 nM 4.56 Antiviral activity against drug-resistant HIV-1 Y188L mutant infected in human M... 35679690

Literature References

PubMed DOI Target Context # Activities
35679690 10.1016/j.ejmech.2022.114512 Human immunodeficiency virus 1 6
35679690 10.1016/j.ejmech.2022.114512 Unchecked 5
35679690 10.1016/j.ejmech.2022.114512 MT4 1
35679690 10.1016/j.ejmech.2022.114512 ADMET 1
35679690 10.1016/j.ejmech.2022.114512 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine