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Compound Detail

CHEMBL5558639

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COc1ccc2c(c1)C(=O)C=C(NCCOCCC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558639
Phase Preclinical
Structure Type MOL
InChI Key RAHQTKACIDWLTG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

729.3
MW (Da)
5.33
ALogP
9
HBA
3
HBD
143.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H37ClN4O7S
MW 729.26
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HT-1080 cells incubated for 48 hrs by CCK-8 assay 38593589
Unchecked IC50 = 3090.0 nM 5.51 Cytotoxicity against human HPNE cells 38593589

Literature References

PubMed DOI Target Context # Activities
38593589 10.1016/j.ejmech.2024.116387 HT-1080 2
38593589 10.1016/j.ejmech.2024.116387 Unchecked 1

Data from ChEMBL 36 via Core Engine