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Compound Detail

CHEMBL469079

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C=C1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)O)[C@]12CC3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469079
Phase Preclinical
Structure Type MOL
InChI Key SMAWCSOVJJHIOI-DDIVZENXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.66
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.75

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.97 4.97 10600.0 1
SF-268
CHEMBL613977
 IC50 4.83 4.83 14700.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 10600.0 nM 4.97 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 14695798
SF-268 IC50 = 14700.0 nM 4.83 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 14695798
MCF7 IC50 = 24100.0 nM 4.62 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 4
14695798 10.1021/np030266u MCF7 1
14695798 10.1021/np030266u SF-268 1

Data from ChEMBL 36 via Core Engine