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

CHEMBL4473354

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
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H]3CCN(CC(N)=O)C3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473354
Phase Preclinical
Structure Type MOL
InChI Key BMYMWHMIEFSZDE-INIZCTEOSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

489.0
MW (Da)
2.56
ALogP
5
HBA
3
HBD
125.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN4O4S
MW 489.00
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

EC50 7 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.01 7.4257 9.8 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 9.8 nM 8.01 Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as redu... 31434039
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039
Human immunodeficiency virus 1 EC50 = 25.0 nM 7.6 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039
Human immunodeficiency virus 1 EC50 = 94.0 nM 7.03 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039
Human immunodeficiency virus 1 EC50 = 96.0 nM 7.02 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039
Human immunodeficiency virus 1 EC50 = 310.0 nM 6.51 Antiviral activity against drug resistant HIV-1 harboring reverse transcriptase ... 31434039

Literature References

PubMed DOI Target Context # Activities
31434039 10.1016/j.ejmech.2019.111619 ADMET 19
31434039 10.1016/j.ejmech.2019.111619 Human immunodeficiency virus 1 9
31434039 10.1016/j.ejmech.2019.111619 Unchecked 2
31434039 10.1016/j.ejmech.2019.111619 MT4 1

Data from ChEMBL 36 via Core Engine