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Compound Detail

CHEMBL130984

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COC(=O)c1cc(C(=CCCCSC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130984
Phase Preclinical
Structure Type MOL
InChI Key NFDITGDISLEISZ-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
6.16
ALogP
7
HBA
0
HBD
71.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26Cl2O6S
MW 513.44
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.07

Activity Summary

EC50 3 meas. best 5.28
IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.28 4.78 5300.0 2
Human immunodeficiency virus type 1 (RF/HAT ISOLATE)
CHEMBL613498
 EC50 5.28 5.28 5310.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 (RF/HAT ISOLATE) EC50 = 5310.0 nM 5.28 Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells 11708913
Human immunodeficiency virus 1 EC50 = 5300.0 nM 5.28 Antiviral activity against HIV1 RF in CEM-SS cells assessed as inhibition of vir... 18222088
Human immunodeficiency virus 1 EC50 = 53000.0 nM 4.28 Antiviral activity against HIV1RF infected in human CEM-SS cells 18083556
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100000.0 nM 4.0 Inhibition of HIV1 reverse transcriptase 18083556

Literature References

PubMed DOI Target Context # Activities
11708913 10.1021/jm010212m CEM-SS 2
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 1 2
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 1 2
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 reverse transcriptase 1
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 (RF/HAT ISOLATE) 1
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 2 1
18083556 10.1016/j.bmcl.2007.11.114 MT4 1
18083556 10.1016/j.bmcl.2007.11.114 Unchecked 1
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus type 1 reverse transcriptase 1
18083556 10.1016/j.bmcl.2007.11.114 CEM-SS 1
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus type 1 reverse transcriptase 1
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 2 1
18222088 10.1016/j.bmcl.2007.12.015 CEM-SS 1
18222088 10.1016/j.bmcl.2007.12.015 MT4 1
18222088 10.1016/j.bmcl.2007.12.015 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine