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Compound Detail

CHEMBL1081338

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CO[C@@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081338
Phase Preclinical
Structure Type MOL
InChI Key XNPVHIQPSAZTLC-WIRSXHRWSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.91
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.62
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 C21H28O5
MW 360.45
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.69

Activity Summary

IC50 7 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.63 4.51 23300.0 2
Vero
CHEMBL391
 IC50 4.47 4.45 33900.0 2
A549
CHEMBL392
 IC50 4.45 4.37 35600.0 2
HeLa
CHEMBL399
 IC50 4.39 4.39 40800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 23300.0 nM 4.63 Cytotoxicity against human MCF7 cells at lag phase of growth after 48 hrs by MTT... 19711987
Vero IC50 = 33900.0 nM 4.47 Cytotoxicity against african green monkey Vero cells at exponential phase of gro... 19711987
A549 IC50 = 35600.0 nM 4.45 Cytotoxicity against human A549 cells at lag phase of growth after 48 hrs by MTT... 19711987
Vero IC50 = 36700.0 nM 4.43 Cytotoxicity against african green monkey Vero cells at lag phase of growth afte... 19711987
MCF7 IC50 = 41100.0 nM 4.39 Cytotoxicity against human sMCF7 cells at exponential phase of growth after 48 h... 19711987
HeLa IC50 = 40800.0 nM 4.39 Cytotoxicity against human HeLa cells at lag phase of growth after 48 hrs by MTT... 19711987
A549 IC50 = 50800.0 nM 4.29 Cytotoxicity against human A549 cells at exponential phase of growth after 48 hr... 19711987

Literature References

PubMed DOI Target Context # Activities
33378620 10.1021/acs.jnatprod.0c00832 Pectobacterium carotovorum 4
33378620 10.1021/acs.jnatprod.0c00832 Acinetobacter baumannii 4
33378620 10.1021/acs.jnatprod.0c00832 Staphylococcus aureus 4
33378620 10.1021/acs.jnatprod.0c00832 Pseudomonas aeruginosa 4
33378620 10.1021/acs.jnatprod.0c00832 Listeria monocytogenes 4
33378620 10.1021/acs.jnatprod.0c00832 Escherichia coli 4
19711987 10.1021/np900047p A549 2
19711987 10.1021/np900047p Vero 2
19711987 10.1021/np900047p MCF7 2
19711987 10.1021/np900047p HeLa 2
19711987 10.1021/np900047p HEp-2 2
19711987 10.1021/np900047p Proteus mirabilis 1
19711987 10.1021/np900047p Staphylococcus aureus 1
19711987 10.1021/np900047p Pseudomonas aeruginosa 1
19711987 10.1021/np900047p Salmonella 1
19711987 10.1021/np900047p Candida albicans 1
19711987 10.1021/np900047p Staphylococcus epidermidis 1
19711987 10.1021/np900047p Bacillus subtilis 1
19711987 10.1021/np900047p Bacillus cereus 1
19711987 10.1021/np900047p Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine