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Compound Detail

CHEMBL467829

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C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(OC)C(=O)C(c2c[nH]c3ccccc23)=C(OC)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467829
Phase Preclinical
Structure Type MOL
InChI Key VMGKCTQSPITGEV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
5.68
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H26N2O4
MW 466.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 1.19

Activity Summary

IC50 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.39 5.39 4100.0 1
NCI-H460
CHEMBL396
 IC50 4.62 4.62 24200.0 1
SF-268
CHEMBL613977
 IC50 4.59 4.59 25700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4100.0 nM 5.39 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 14695798
NCI-H460 IC50 = 24200.0 nM 4.62 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 14695798
SF-268 IC50 = 25700.0 nM 4.59 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 14695798

Literature References

PubMed DOI Target Context # Activities
14695798 10.1021/np030266u NCI-H460 1
14695798 10.1021/np030266u MCF7 1
14695798 10.1021/np030266u SF-268 1

Data from ChEMBL 36 via Core Engine