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Compound Detail

CHEMBL4450400

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O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccc(O)cc3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450400
Phase Preclinical
Structure Type MOL
InChI Key AYABONFBJMJOPT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.38
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H8O5S
MW 360.35
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness 0.30

Activity Summary

IC50 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malme-3M
CHEMBL614021
 IC50 6.66 6.66 220.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.48 6.48 330.0 1
HCT-116
CHEMBL394
 IC50 5.92 5.88 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malme-3M IC50 = 220.0 nM 6.66 Cytotoxicity against human MALME-3M cells after 72 hrs by MTT assay 30783501
SK-MEL-28 IC50 = 330.0 nM 6.48 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 30783501
HCT-116 IC50 = 1200.0 nM 5.92 Cytotoxicity in human HCT116 cells by MTT assay -
HCT-116 IC50 = 1450.0 nM 5.84 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30783501

Literature References

PubMed DOI Target Context # Activities
30783501 10.1021/acsmedchemlett.8b00391 No relevant target 4
30783501 10.1021/acsmedchemlett.8b00391 SK-MEL-28 2
30783501 10.1021/acsmedchemlett.8b00391 Malme-3M 2
30783501 10.1021/acsmedchemlett.8b00391 HCT-116 2

Data from ChEMBL 36 via Core Engine