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Compound Detail

CHEMBL1079367

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C[C@H]1COc2c1cc1c(c2O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079367
Phase Preclinical
Structure Type MOL
InChI Key GNMZEYKZSUSJFQ-UEHSGRLWSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.95
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O4
MW 328.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 3.16

Activity Summary

IC50 3 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.42 4.335 37800.0 2
A549
CHEMBL392
 IC50 4.29 4.29 51500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 37800.0 nM 4.42 Cytotoxicity against human HeLa cells at exponential phase of growth after 48 hr... 19711987
A549 IC50 = 51500.0 nM 4.29 Cytotoxicity against human A549 cells at exponential phase of growth after 48 hr... 19711987
HeLa IC50 = 56100.0 nM 4.25 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 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