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Compound Detail

CHEMBL5190166

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(C3)CN(Cc3n[nH]c(=O)n3C)C4)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190166
Phase Preclinical
Structure Type MOL
InChI Key VCRHKHACTHUMMV-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

569.1
MW (Da)
3.09
ALogP
7
HBA
3
HBD
132.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29ClN6O4S
MW 569.09
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.23

Activity Summary

EC50 8 meas. best 8.28
IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.28 6.86 5.3 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.3 nM 8.28 Antiviral activity against wild type HIV-1 3B infected in human MT4 cells assess... 35640327
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against HIV-1 harboring E138K mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 47.0 nM 7.33 Antiviral activity against HIV-1 harboring L100I mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 56.0 nM 7.25 Antiviral activity against HIV-1 harboring K103N mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 170.0 nM 6.77 Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of bio... 35640327
Human immunodeficiency virus 1 EC50 = 230.0 nM 6.64 Antiviral activity against HIV-1 harboring F227L/V106A double mutant infected in... 35640327
Human immunodeficiency virus 1 EC50 = 250.0 nM 6.6 Antiviral activity against HIV-1 harboring Y181C mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 560.0 nM 6.25 Antiviral activity against HIV-1 harboring Y188L mutant infected in human MT4 ce... 35640327
Human immunodeficiency virus 1 EC50 = 7450.0 nM 5.13 Antiviral activity against HIV-1 RES056 infected in human MT4 cells assessed as ... 35640327

Literature References

PubMed DOI Target Context # Activities
35640327 10.1016/j.ejmech.2022.114471 Human immunodeficiency virus 1 11
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