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Compound Detail

CHEMBL5201311

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(CCN(CC(N)=O)C4)C3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201311
Phase Preclinical
Structure Type MOL
InChI Key GIDPCSRKNNUMHW-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

529.1
MW (Da)
3.34
ALogP
5
HBA
3
HBD
125.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29ClN4O4S
MW 529.06
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.12

Activity Summary

EC50 7 meas. best 7.96
IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 6.76 11.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against wild type HIV-1 3B infected in human MT4 cells assess... 35640327
Human immunodeficiency virus 1 EC50 = 72.0 nM 7.14 Antiviral activity against HIV-1 harboring E138K mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 130.0 nM 6.89 Antiviral activity against HIV-1 harboring L100I mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of bio... 35640327
Human immunodeficiency virus 1 EC50 = 190.0 nM 6.72 Antiviral activity against HIV-1 harboring K103N mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 420.0 nM 6.38 Antiviral activity against HIV-1 harboring F227L/V106A double mutant infected in... 35640327
Human immunodeficiency virus 1 EC50 = 420.0 nM 6.38 Antiviral activity against HIV-1 harboring Y181C mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 1420.0 nM 5.85 Antiviral activity against HIV-1 harboring Y188L mutant infected in human MT4 ce... 35640327

Literature References

PubMed DOI Target Context # Activities
35640327 10.1016/j.ejmech.2022.114471 Human immunodeficiency virus 1 8
35640327 10.1016/j.ejmech.2022.114471 MT4 1
35640327 10.1016/j.ejmech.2022.114471 ADMET 1
35640327 10.1016/j.ejmech.2022.114471 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine