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Compound Detail

CHEMBL127048

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NN)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127048
Phase Preclinical
Structure Type MOL
InChI Key AHWPGWNNWNQYNI-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
1.99
ALogP
5
HBA
4
HBD
134.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN4O4S
MW 434.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

EC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.0 7.1125 10.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Inhibition of HIV-1 (IIIB) induced cytopathicity in MT-4 cells. 15239667
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 C8166 cell line 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Inhibition of Efavirenz resistant HIV-1 (Y181C) induced cytopathicity in MT-4 ce... 15239667
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV1 Y181C mutant in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Inhibition of Efavirenz resistant HIV-1 (K103N-Y181C) induced cytopathicity in M... 15239667
Human immunodeficiency virus 1 EC50 = 2600.0 nM 5.58 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 5
15239667 10.1021/jm031147e Human immunodeficiency virus 1 4
16722636 10.1021/jm0512490 MT4 2
16722636 10.1021/jm0512490 C8166 2
15239667 10.1021/jm031147e MT4 1
15239667 10.1021/jm031147e C8166 1
15239667 10.1021/jm031147e Unchecked 1

Data from ChEMBL 36 via Core Engine