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Compound Detail

CHEMBL311500

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NCCCCNC(=O)OCC1OC(n2ccc(N)nc2=O)CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311500
Phase Preclinical
Structure Type MOL
InChI Key ACTLZZFXDVWKTJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
-0.12
ALogP
9
HBA
3
HBD
134.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H21N5O4S
MW 343.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.52

Activity Summary

EC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 EC50 6.0 6.0 1000.0 1
ADMET
CHEMBL612558
 EC50 5.0 5.0 10000.0 1
MT4
CHEMBL388
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 EC50 = 1000.0 nM 6.0 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 = 15000.0 nM 4.82 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