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Compound Detail

CHEMBL210336

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNC3CCCCC3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210336
Phase Preclinical
Structure Type MOL
InChI Key FGCRASIAOBQHTD-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
4.84
ALogP
4
HBA
3
HBD
91.1
PSA (Ų)
0.48
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 C23H26ClN3O3S
MW 460.00
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

EC50 9 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.3 6.7743 50.0 7
Human immunodeficiency virus
CHEMBL613758
 EC50 6.05 6.025 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 Antiviral activity against HIV1 in C8166 cell line 16722636
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against HIV1 3B in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV1 3BBa-L in human macrophages 16722636
Human immunodeficiency virus 1 EC50 = 800.0 nM 6.1 Activity against HIV1 3B assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus EC50 = 900.0 nM 6.05 Activity against HIV-AB1 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus EC50 = 1000.0 nM 6.0 Activity against HIV-112 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against HIV1 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