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Compound Detail

CHEMBL1078320

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COC(=O)C1=C2C=C(C(C)C)COC2(O)[C@H]2OC(=O)[C@@]13CCCC(C)(C)[C@H]23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078320
Phase Preclinical
Structure Type MOL
InChI Key LAPJYYDIILQSKK-UIDZLYTESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.51
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O6
MW 376.45
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.68

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.41 4.41 39400.0 1
MCF7
CHEMBL387
 IC50 4.37 4.37 42600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 39400.0 nM 4.41 Cytotoxicity against human A549 cells at exponential phase of growth after 48 hr... 19711987
MCF7 IC50 = 42600.0 nM 4.37 Cytotoxicity against human sMCF7 cells at exponential phase of growth after 48 h... 19711987

Literature References

PubMed DOI Target Context # Activities
19711987 10.1021/np900047p Vero 2
19711987 10.1021/np900047p MCF7 2
19711987 10.1021/np900047p A549 2
19711987 10.1021/np900047p HEp-2 2
19711987 10.1021/np900047p HeLa 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