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Compound Detail

CHEMBL389909

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Cc1cc(-c2ccccc2)nc(N2C(=O)CSC2c2c(F)cccc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389909
Phase Preclinical
Structure Type MOL
InChI Key OTPCDAXONNMWAO-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
5.02
ALogP
4
HBA
0
HBD
46.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15ClFN3OS
MW 399.88
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

EC50 3 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.41 5.41 3900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3900.0 nM 5.41 Antiviral activity against HIV1 3B-induced cytopathic effect in MT4 cells assess... 17349793
Human immunodeficiency virus 1 EC50 = 3900.0 nM 5.41 Antiviral activity against HIV1 3B-induced cytopathic effect in CEM cells assess... 17349793

Literature References

PubMed DOI Target Context # Activities
17349793 10.1016/j.bmc.2007.02.044 Human immunodeficiency virus 1 3
17349793 10.1016/j.bmc.2007.02.044 Unchecked 2
17349793 10.1016/j.bmc.2007.02.044 Human immunodeficiency virus type 1 reverse transcriptase 2
17349793 10.1016/j.bmc.2007.02.044 MT4 1
17349793 10.1016/j.bmc.2007.02.044 CCRF-CEM 1
17349793 10.1016/j.bmc.2007.02.044 Human immunodeficiency virus 2 1
18947995 10.1016/j.bmcl.2008.10.023 Replicase polyprotein 1ab 1
18947995 10.1016/j.bmcl.2008.10.023 Hepatitis C virus 1
18947995 10.1016/j.bmcl.2008.10.023 Unchecked 1

Data from ChEMBL 36 via Core Engine