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Compound Detail

CHEMBL5557694

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O=C(CCCCCNC1=CC(=O)c2ccccc2C1=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557694
Phase Preclinical
Structure Type MOL
InChI Key DFXAUZRZNXKCFE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

697.3
MW (Da)
6.47
ALogP
7
HBA
3
HBD
124.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H37ClN4O5S
MW 697.26
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.02 5.02 9550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 1600.0 nM 5.8 Cytotoxicity against human HT-1080 cells incubated for 48 hrs by CCK-8 assay 38593589
Unchecked IC50 = 9550.0 nM 5.02 Cytotoxicity against human HPNE cells 38593589

Literature References

PubMed DOI Target Context # Activities
38593589 10.1016/j.ejmech.2024.116387 HT-1080 32
38593589 10.1016/j.ejmech.2024.116387 ADMET 8
38593589 10.1016/j.ejmech.2024.116387 Unchecked 6
38593589 10.1016/j.ejmech.2024.116387 Phospholipid hydroperoxide glutathione peroxidase GPX4 3

Data from ChEMBL 36 via Core Engine