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Compound Detail

CHEMBL5613811

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CCOC(=O)c1cnc(NC2CCN(Cc3ccccn3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613811
Phase Preclinical
Structure Type MOL
InChI Key LQTYJBLQSIAASP-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
6.07
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34N6O3
MW 562.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.47

Activity Summary

EC50 6 meas. best 7.75
IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.75 7.0383 18.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.17 6.17 676.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 18.0 nM 7.75 Antiviral activity against wild-type HIV-1 IIIB infected in human MT4 cells asse... 38996652
Human immunodeficiency virus 1 EC50 = 43.0 nM 7.37 Antiviral activity against HIV-1 harboring RT K103N mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 118.0 nM 6.93 Antiviral activity against HIV-1 harboring RT Y181C mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 128.0 nM 6.89 Antiviral activity against HIV-1 harboring RT L100I mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 164.0 nM 6.79 Antiviral activity against HIV-1 harboring RT E138K mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 313.0 nM 6.5 Antiviral activity against HIV-1 harboring RT Y188L mutant infected in human MT4... 38996652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 676.0 nM 6.17 Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40... 38996652

Literature References

PubMed DOI Target Context # Activities
38996652 10.1016/j.ejmech.2024.116668 Human immunodeficiency virus 1 6
38996652 10.1016/j.ejmech.2024.116668 MT4 1
38996652 10.1016/j.ejmech.2024.116668 ADMET 1
38996652 10.1016/j.ejmech.2024.116668 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine