Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5190637

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(C(C#N)c2ccccc2Br)nc(SC(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190637
Phase Preclinical
Structure Type MOL
InChI Key PKKDDLNCLHLJTF-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
4.00
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16BrN3OS
MW 378.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.33

Activity Summary

EC50 6 meas. best 6.94
IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.94 5.5733 115.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.7 6.7 198.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 115.0 nM 6.94 Antiviral activity against NNRTI resistant wild type HIV-1 infected in human MT4... 35679690
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against drug-resistant HIV-1 E138K mutant infected in human M... 35679690
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 198.0 nM 6.7 Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubate... 35679690
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against drug-resistant HIV-1 L100I mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 5280.0 nM 5.28 Antiviral activity against drug-resistant HIV-1 Y181C mutant infected in human M... 35679690
Human immunodeficiency virus 1 EC50 = 28250.0 nM 4.55 Antiviral activity against drug-resistant HIV-1 K103 N mutant infected in human ... 35679690
Human immunodeficiency virus 1 EC50 = 53960.0 nM 4.27 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