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Compound Detail

CHEMBL5632459

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Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632459
Phase Preclinical
Structure Type MOL
InChI Key RKHPEHYAKDIPHA-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.96
ALogP
8
HBA
2
HBD
145.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N6O3S
MW 516.63
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.62

Activity Summary

EC50 8 meas. best 8.41
IC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.41 7.2 3.9 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.87 nM 8.41 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 19.4 nM 7.71 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 19.4 nM 7.71 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 36.8 nM 7.43 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 73.6 nM 7.13 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 114.0 nM 6.94 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 194.0 nM 6.71 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 37536208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 205.0 nM 6.69 Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... 37536208
Human immunodeficiency virus 1 EC50 = 2782.0 nM 5.56 Antiviral activity against HIV-1 RES056 mutant infected in human MT4 cells asses... 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