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Compound Detail

CHEMBL467404

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CC1(C)C[C@]23[C@@H](C(=O)O)CC[C@H]1[C@@H]2CC(=O)[C@@H]3CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467404
Phase Preclinical
Structure Type MOL
InChI Key DFQGNWLQBKGFOD-AIGMQPKJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.71
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O4
MW 266.34
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.85

Activity Summary

IC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
 IC50 5.11 5.11 7800.0 1
NCI-H460
CHEMBL396
 IC50 4.84 4.84 14500.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 IC50 = 7800.0 nM 5.11 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 14695798
NCI-H460 IC50 = 14500.0 nM 4.84 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 14695798
MCF7 IC50 = 16500.0 nM 4.78 Cytotoxicity against human MCF7 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