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Compound Detail

CHEMBL4554800

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O=c1c2ccccc2c(=O)c2c1[nH]c1c(=O)c3ccccc3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554800
Phase Preclinical
Structure Type MOL
InChI Key BHCZAWBMHNLMRV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
1.94
ALogP
4
HBA
1
HBD
84.1
PSA (Ų)
0.47
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 C20H9NO4
MW 327.30
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness 0.12

Activity Summary

IC50 3 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malme-3M
CHEMBL614021
 IC50 5.69 5.69 2030.0 1
HCT-116
CHEMBL394
 IC50 5.37 5.37 4240.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malme-3M IC50 = 2030.0 nM 5.69 Cytotoxicity against human MALME-3M cells after 72 hrs by MTT assay 30783501
SK-MEL-28 IC50 = 4300.0 nM 5.37 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 30783501
HCT-116 IC50 = 4240.0 nM 5.37 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30783501

Literature References

PubMed DOI Target Context # Activities
30783501 10.1021/acsmedchemlett.8b00391 SK-MEL-28 1
30783501 10.1021/acsmedchemlett.8b00391 Malme-3M 1
30783501 10.1021/acsmedchemlett.8b00391 No relevant target 1
30783501 10.1021/acsmedchemlett.8b00391 HCT-116 1

Data from ChEMBL 36 via Core Engine