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Compound Detail

CHEMBL206990

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CCOC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206990
Phase Preclinical
Structure Type MOL
InChI Key FLEWNBAUMCOQMU-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
3.66
ALogP
5
HBA
3
HBD
117.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN3O5S
MW 449.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

EC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.22 7.345 6.0 8
Human immunodeficiency virus
CHEMBL613758
 EC50 7.7 7.61 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 3BBa-L in human macrophages 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Activity against HIV1 3B assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B in MT4 cell line 16722636
Human immunodeficiency virus EC50 = 20.0 nM 7.7 Activity against HIV-AB1 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus EC50 = 30.0 nM 7.52 Activity against HIV-112 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against HIV1 Y181C mutant in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 in C8166 cell line 16722636
Human immunodeficiency virus 1 EC50 = 9200.0 nM 5.04 Antiviral activity against HIV1 K103N-Y181C mutant in MT4 cell line 16722636

Literature References

PubMed DOI Target Context # Activities
16722636 10.1021/jm0512490 Human immunodeficiency virus 1 8
16722636 10.1021/jm0512490 Lymphocyte 4
16722636 10.1021/jm0512490 MT4 2
16722636 10.1021/jm0512490 C8166 2
16722636 10.1021/jm0512490 Human immunodeficiency virus 2
16722636 10.1021/jm0512490 Macrophage 2

Data from ChEMBL 36 via Core Engine