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Compound Detail

CHEMBL4777466

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CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777466
Phase Preclinical
Structure Type MOL
InChI Key QUOHJAPWBKZBRH-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.9
MW (Da)
4.75
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClN3O2
MW 445.95
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.97

Activity Summary

EC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 450.0 nM 6.35 Antiviral activity against HIV1 NL4-3 infected in human TZM-GFP cells assessed a... 32438252

Literature References

PubMed DOI Target Context # Activities
32438252 10.1016/j.ejmech.2020.112427 Human immunodeficiency virus 1 1
32438252 10.1016/j.ejmech.2020.112427 TZM 1
32438252 10.1016/j.ejmech.2020.112427 Unchecked 1

Data from ChEMBL 36 via Core Engine