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Compound Detail

CHEMBL5633910

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C#N)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633910
Phase Preclinical
Structure Type MOL
InChI Key GUXLWUBKRJVKCT-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

515.0
MW (Da)
5.06
ALogP
7
HBA
2
HBD
128.1
PSA (Ų)
0.45
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27ClN6O2
MW 515.02
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.33

Activity Summary

EC50 8 meas. best 8.23
IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.23 7.0638 5.8 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.4 6.4 402.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.83 nM 8.23 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 31.1 nM 7.51 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 33.0 nM 7.48 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 40.8 nM 7.39 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 66.0 nM 7.18 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 221.0 nM 6.66 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 357.0 nM 6.45 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 37536208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 402.0 nM 6.4 Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... 37536208
Human immunodeficiency virus 1 EC50 = 2438.0 nM 5.61 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