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Compound Detail

CHEMBL5612014

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CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612014
Phase Preclinical
Structure Type MOL
InChI Key YEWZMNNOZHLTLI-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

618.7
MW (Da)
6.04
ALogP
9
HBA
2
HBD
129.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38N6O4
MW 618.74
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.24

Activity Summary

EC50 6 meas. best 8.22
IC50 2 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.22 7.6433 6.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.15 6.15 713.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against wild-type HIV-1 IIIB infected in human MT4 cells asse... 38996652
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against HIV-1 harboring RT K103N mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 29.0 nM 7.54 Antiviral activity against HIV-1 harboring RT L100I mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 38.0 nM 7.42 Antiviral activity against HIV-1 harboring RT Y181C mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 47.0 nM 7.33 Antiviral activity against HIV-1 harboring RT E138K mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 63.0 nM 7.2 Antiviral activity against HIV-1 harboring RT Y188L mutant infected in human MT4... 38996652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 713.0 nM 6.15 Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40... 38996652
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25900.0 nM 4.59 Inhibition of hERG expressed in CHO cells 38996652

Literature References

PubMed DOI Target Context # Activities
38996652 10.1016/j.ejmech.2024.116668 ADMET 11
38996652 10.1016/j.ejmech.2024.116668 Human immunodeficiency virus 1 6
38996652 10.1016/j.ejmech.2024.116668 No relevant target 4
38996652 10.1016/j.ejmech.2024.116668 Cytochrome P450 3A4 2
38996652 10.1016/j.ejmech.2024.116668 MT4 1
38996652 10.1016/j.ejmech.2024.116668 Human immunodeficiency virus type 1 reverse transcriptase 1
38996652 10.1016/j.ejmech.2024.116668 Cytochrome P450 1A2 1
38996652 10.1016/j.ejmech.2024.116668 Cytochrome P450 2C19 1
38996652 10.1016/j.ejmech.2024.116668 Cytochrome P450 2C9 1
38996652 10.1016/j.ejmech.2024.116668 Cytochrome P450 2D6 1
38996652 10.1016/j.ejmech.2024.116668 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine