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Compound Detail

CHEMBL378236

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

Basic Information

ChEMBL ID CHEMBL378236
Phase Preclinical
Structure Type MOL
InChI Key SJJIEALFFRWLMD-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
2.09
ALogP
5
HBA
5
HBD
146.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN5O4S
MW 435.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.43

Activity Summary

EC50 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.1 7.5013 8.0 8
Human immunodeficiency virus
CHEMBL613758
 EC50 7.4 7.35 40.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HIV1 in C8166 cell line 16722636
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Antiviral activity against HIV1 3BBa-L in human macrophages 16722636
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 Y181C mutant in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Activity against HIV1 3B assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against HIV1 3B in MT4 cell line 16722636
Human immunodeficiency virus EC50 = 40.0 nM 7.4 Activity against HIV-AB1 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus EC50 = 50.0 nM 7.3 Activity against HIV-112 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus 1 EC50 = 5700.0 nM 5.24 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 Macrophage 2
16722636 10.1021/jm0512490 Human immunodeficiency virus 2

Data from ChEMBL 36 via Core Engine