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Compound Detail

CHEMBL374286

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Cc1c(C(C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374286
Phase Preclinical
Structure Type MOL
InChI Key GVKRFZCPICHXHG-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.23
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.69
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 C16H17N3OS
MW 299.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.23

Activity Summary

EC50 11 meas. best 6.43
IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 8.7 2.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.43 5.2773 370.0 11
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.82 5.82 1510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Antiviral activity against wild type HIV1 3B in MT4 cells after 4 days by MTT me... 17381078
Human immunodeficiency virus 1 EC50 = 370.0 nM 6.43 Antiviral activity against NNRTI resistant wild type HIV-1 infected in human MT4... 35679690
Human immunodeficiency virus 1 EC50 = 370.0 nM 6.43 Anti-HIV activity against wild type HIV-1 IIIB infected in human MT4 cells asses... 36577220
Human immunodeficiency virus 1 EC50 = 870.0 nM 6.06 Antiviral activity against drug-resistant HIV-1 E138K mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 870.0 nM 6.06 Anti-HIV activity against drug resistant HIV-1 harboring E138K mutant infected i... 36577220
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1513.0 nM 5.82 Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubate... 35679690
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1510.0 nM 5.82 Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhi... 36577220
Human immunodeficiency virus 1 EC50 = 9210.0 nM 5.04 Antiviral activity against drug-resistant HIV-1 Y181C mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 9210.0 nM 5.04 Anti-HIV activity against drug resistant HIV-1 harboring Y181C mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 10350.0 nM 4.99 Antiviral activity against drug-resistant HIV-1 L100I mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 10350.0 nM 4.99 Anti-HIV activity against drug resistant HIV-1 harboring L100I mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 21350.0 nM 4.67 Anti-HIV activity against drug resistant HIV-1 harboring F227L/V106A mutant infe... 36577220
Human immunodeficiency virus 1 EC50 = 68280.0 nM 4.17 Antiviral activity against drug-resistant HIV-1 K103 N mutant infected in human ... 35679690
Human immunodeficiency virus 1 EC50 = 68280.0 nM 4.17 Anti-HIV activity against drug resistant HIV-1 harboring K103N mutant infected i... 36577220

Literature References

PubMed DOI Target Context # Activities
36577220 10.1016/j.ejmech.2022.115042 Human immunodeficiency virus 1 7
35679690 10.1016/j.ejmech.2022.114512 Human immunodeficiency virus 1 6
35679690 10.1016/j.ejmech.2022.114512 Unchecked 5
17381078 10.1021/jm061167r Human immunodeficiency virus 1 1
17381078 10.1021/jm061167r MT4 1
17381078 10.1021/jm061167r Unchecked 1
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
36577220 10.1016/j.ejmech.2022.115042 MT4 1
36577220 10.1016/j.ejmech.2022.115042 ADMET 1
36577220 10.1016/j.ejmech.2022.115042 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine