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Compound Detail

CHEMBL5191317

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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCNCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191317
Phase Preclinical
Structure Type MOL
InChI Key QXIJJKHPLSIDNS-FQEVSTJZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
0.82
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4O4
MW 424.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

EC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.48 4.265 32930.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 32930.0 nM 4.48 Antiviral activity against wild type HIV-1 ROD infected in human MT4 cells asses... 34592608
Human immunodeficiency virus 1 EC50 = 89230.0 nM 4.05 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34592608

Literature References

PubMed DOI Target Context # Activities
34592608 10.1016/j.ejmech.2021.113848 Human immunodeficiency virus 1 2
34592608 10.1016/j.ejmech.2021.113848 ADMET 2
34592608 10.1016/j.ejmech.2021.113848 MT4 1

Data from ChEMBL 36 via Core Engine