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Compound Detail

CHEMBL390956

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Cc1nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390956
Phase Preclinical
Structure Type MOL
InChI Key WCSJRAMSWWBTEB-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
4.49
ALogP
4
HBA
0
HBD
46.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15Cl2N3OS
MW 368.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.09

Activity Summary

EC50 5 meas. best 7.7
IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.7 7.565 20.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B-induced cytopathic effect in CEM cells assess... 17349793
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 3B-induced cytopathic effect in MT4 cells assess... 17349793
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 infected in human CEM cells assessed inhibition ... 19411176
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 infected in human MT4 cells assessed inhibition ... 19411176
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 830.0 nM 6.08 Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA 19411176

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
19411176 10.1016/j.bmc.2009.04.024 Unchecked 2
19411176 10.1016/j.bmc.2009.04.024 Human immunodeficiency virus 1 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
19411176 10.1016/j.bmc.2009.04.024 CCRF-CEM 1
19411176 10.1016/j.bmc.2009.04.024 MT4 1
19411176 10.1016/j.bmc.2009.04.024 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine