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Compound Detail

CHEMBL1079539

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C[C@H]1COC2=C1C(=O)C1=C(C2=O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079539
Phase Preclinical
Structure Type MOL
InChI Key QWHJJEUAHWWKRX-NECJPBOMSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.50
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O5
MW 342.39
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 3.05

Activity Summary

IC50 6 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.76 4.53 17500.0 2
MCF7
CHEMBL387
 IC50 4.74 4.61 18400.0 2
HEp-2
CHEMBL614735
 IC50 4.4 4.4 39800.0 1
A549
CHEMBL392
 IC50 4.39 4.39 40400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 17500.0 nM 4.76 Cytotoxicity against human HeLa cells at exponential phase of growth after 48 hr... 19711987
MCF7 IC50 = 18400.0 nM 4.74 Cytotoxicity against human sMCF7 cells at exponential phase of growth after 48 h... 19711987
MCF7 IC50 = 33000.0 nM 4.48 Cytotoxicity against human MCF7 cells at lag phase of growth after 48 hrs by MTT... 19711987
HEp-2 IC50 = 39800.0 nM 4.4 Cytotoxicity against human Hep2 cells at exponential phase of growth after 48 hr... 19711987
A549 IC50 = 40400.0 nM 4.39 Cytotoxicity against human A549 cells at exponential phase of growth after 48 hr... 19711987
HeLa IC50 = 50300.0 nM 4.3 Cytotoxicity against human HeLa cells at lag phase of growth after 48 hrs by MTT... 19711987

Literature References

PubMed DOI Target Context # Activities
19711987 10.1021/np900047p Vero 2
19711987 10.1021/np900047p A549 2
19711987 10.1021/np900047p HEp-2 2
19711987 10.1021/np900047p HeLa 2
19711987 10.1021/np900047p MCF7 2
19711987 10.1021/np900047p Pseudomonas aeruginosa 1
19711987 10.1021/np900047p Proteus mirabilis 1
19711987 10.1021/np900047p Escherichia coli 1
19711987 10.1021/np900047p Mycolicibacterium smegmatis 1
19711987 10.1021/np900047p Candida albicans 1
19711987 10.1021/np900047p Bacillus cereus 1
19711987 10.1021/np900047p Bacillus subtilis 1
19711987 10.1021/np900047p Staphylococcus epidermidis 1
19711987 10.1021/np900047p Staphylococcus aureus 1
19711987 10.1021/np900047p Salmonella 1
19711987 10.1021/np900047p Enterococcus faecalis 1

Data from ChEMBL 36 via Core Engine