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Compound Detail

CHEMBL5633387

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)c(C#N)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633387
Phase Preclinical
Structure Type MOL
InChI Key KTDBNDWKEPUHKK-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

551.1
MW (Da)
4.71
ALogP
8
HBA
1
HBD
122.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN6O3S
MW 551.07
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.57

Activity Summary

EC50 7 meas. best 7.84
IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.84 6.5557 14.5 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.41 6.41 392.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 14.5 nM 7.84 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 131.0 nM 6.88 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 238.0 nM 6.62 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 276.0 nM 6.56 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 37536208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 392.0 nM 6.41 Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... 37536208
Human immunodeficiency virus 1 EC50 = 555.0 nM 6.26 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 633.0 nM 6.2 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 2960.0 nM 5.53 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 37536208

Literature References

PubMed DOI Target Context # Activities
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus 1 8
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus 2 1
37536208 10.1016/j.ejmech.2023.115686 MT4 1
37536208 10.1016/j.ejmech.2023.115686 ADMET 1
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine