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

CHEMBL79911

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
Nc1ccn(C2CSC(COC(=O)NCCCCCCO)O2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79911
Phase Preclinical
Structure Type MOL
InChI Key MXQVIXOVEZOPHL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
0.69
ALogP
9
HBA
3
HBD
128.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24N4O5S
MW 372.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.59

Activity Summary

EC50 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 EC50 5.3 5.3 5000.0 1
ADMET
CHEMBL612558
 EC50 5.0 5.0 10000.0 1
MT4
CHEMBL388
 EC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 EC50 = 5000.0 nM 5.3 In vitro concentration required to inhibit HBV DNA secretion by HepG2.2.15 trans... 12852943
ADMET EC50 = 10000.0 nM 5.0 In vitro concentration required to inhibit the HIV-1 LA1 replication on PBMCs ce... 12852943
MT4 EC50 = 75000.0 nM 4.12 In vitro concentration required to inhibit the cytopathicity of HIV-1 IIIB on MT... 12852943

Literature References

PubMed DOI Target Context # Activities
12852943 10.1016/s0960-894x(03)00496-7 MT4 2
12852943 10.1016/s0960-894x(03)00496-7 Unchecked 2
12852943 10.1016/s0960-894x(03)00496-7 ADMET 2
12852943 10.1016/s0960-894x(03)00496-7 HepG2 1

Data from ChEMBL 36 via Core Engine