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Compound Detail

CHEMBL4474312

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COc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474312
Phase Preclinical
Structure Type MOL
InChI Key OTMSEUDLEODRCT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.69
ALogP
6
HBA
0
HBD
77.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H10O5S
MW 374.37
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.01

Activity Summary

IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malme-3M
CHEMBL614021
 IC50 7.22 7.22 60.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.16 5.16 7000.0 1
HCT-116
CHEMBL394
 IC50 5.09 5.09 8160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malme-3M IC50 = 60.0 nM 7.22 Cytotoxicity against human MALME-3M cells after 72 hrs by MTT assay 30783501
SK-MEL-28 IC50 = 7000.0 nM 5.16 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 30783501
HCT-116 IC50 = 8160.0 nM 5.09 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 1
30783501 10.1021/acsmedchemlett.8b00391 Malme-3M 1
30783501 10.1021/acsmedchemlett.8b00391 HCT-116 1

Data from ChEMBL 36 via Core Engine