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Compound Detail

CHEMBL4438542

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O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438542
Phase Preclinical
Structure Type MOL
InChI Key PWUWIMAXHCTYJA-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.68
ALogP
5
HBA
0
HBD
68.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H8O4S
MW 344.35
Aromatic Rings 5
Heavy Atoms 25

Activity Summary

IC50 7 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malme-3M
CHEMBL614021
 IC50 7.3 6.745 50.0 2
HCT-116
CHEMBL394
 IC50 6.46 6.175 350.0 2
SK-MEL-28
CHEMBL614919
 IC50 6.44 6.44 360.0 1
HL-60
CHEMBL383
 IC50 5.76 5.76 1730.0 1
B16
CHEMBL381
 IC50 5.62 5.62 2380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malme-3M IC50 = 50.0 nM 7.3 Cytotoxicity against human MALME-3M cells after 72 hrs by MTT assay 30783501
HCT-116 IC50 = 350.0 nM 6.46 Cytotoxicity in human HCT116 cells by MTT assay -
SK-MEL-28 IC50 = 360.0 nM 6.44 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 30783501
Malme-3M IC50 = 640.0 nM 6.19 Growth inhibition of human MALME-3M cells incubated for 24 hrs by MTT assay -
HCT-116 IC50 = 1290.0 nM 5.89 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30783501
HL-60 IC50 = 1730.0 nM 5.76 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36126897
B16 IC50 = 2380.0 nM 5.62 Antiproliferative activity against mouse B16 cells assessed as inhibition of cel... 36126897

Literature References

PubMed DOI Target Context # Activities
36126897 10.1016/j.bmcl.2022.128992 HL-60 7
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
30783501 10.1021/acsmedchemlett.8b00391 No relevant target 1
30783501 10.1021/acsmedchemlett.8b00391 Calf thymus DNA 1
36126897 10.1016/j.bmcl.2022.128992 B16 1

Data from ChEMBL 36 via Core Engine