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Compound Detail

CHEMBL507166

ROSMANOL
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CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507166
Name ROSMANOL
Phase Preclinical
Structure Type MOL
InChI Key LCAZOMIGFDQMNC-FORWCCJISA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.26
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.54
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 C20H26O5
MW 346.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.72

Activity Summary

IC50 9 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.82 4.795 15300.0 2
Vero
CHEMBL391
 IC50 4.7 4.57 19900.0 2
HeLa
CHEMBL399
 IC50 4.7 4.495 20200.0 2
A549
CHEMBL392
 IC50 4.56 4.46 27700.0 2
COLO 205
CHEMBL614561
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 15300.0 nM 4.82 Cytotoxicity against human sMCF7 cells at exponential phase of growth after 48 h... 19711987
MCF7 IC50 = 17100.0 nM 4.77 Cytotoxicity against human MCF7 cells at lag phase of growth after 48 hrs by MTT... 19711987
HeLa IC50 = 20200.0 nM 4.7 Cytotoxicity against human HeLa cells at lag phase of growth after 48 hrs by MTT... 19711987
Vero IC50 = 19900.0 nM 4.7 Cytotoxicity against african green monkey Vero cells at lag phase of growth afte... 19711987
A549 IC50 = 27700.0 nM 4.56 Cytotoxicity against human A549 cells at exponential phase of growth after 48 hr... 19711987
Vero IC50 = 36400.0 nM 4.44 Cytotoxicity against african green monkey Vero cells at exponential phase of gro... 19711987
COLO 205 IC50 = 42000.0 nM 4.38 Induction of apoptosis in human COLO205 cells after 24 hrs 31398616
A549 IC50 = 43400.0 nM 4.36 Cytotoxicity against human A549 cells at lag phase of growth after 48 hrs by MTT... 19711987
HeLa IC50 = 51400.0 nM 4.29 Cytotoxicity against human HeLa cells at exponential phase of growth after 48 hr... 19711987

Literature References

PubMed DOI Target Context # Activities
33378620 10.1021/acs.jnatprod.0c00832 Listeria monocytogenes 4
33378620 10.1021/acs.jnatprod.0c00832 Pseudomonas aeruginosa 4
33378620 10.1021/acs.jnatprod.0c00832 Staphylococcus aureus 4
33378620 10.1021/acs.jnatprod.0c00832 Acinetobacter baumannii 4
33378620 10.1021/acs.jnatprod.0c00832 Pectobacterium carotovorum 4
33378620 10.1021/acs.jnatprod.0c00832 Escherichia coli 4
19711987 10.1021/np900047p HEp-2 2
31398616 10.1016/j.ejmech.2019.111579 COLO 205 2
23507152 10.1016/j.bmc.2013.02.019 Nuclear factor erythroid 2-related factor 2 2
19711987 10.1021/np900047p MCF7 2
19711987 10.1021/np900047p Vero 2
19711987 10.1021/np900047p A549 2
19711987 10.1021/np900047p HeLa 2
19711987 10.1021/np900047p Candida albicans 1
19711987 10.1021/np900047p Bacillus subtilis 1
19711987 10.1021/np900047p Bacillus cereus 1
19711987 10.1021/np900047p Staphylococcus aureus 1
19711987 10.1021/np900047p Escherichia coli 1
19711987 10.1021/np900047p Proteus mirabilis 1
8229021 10.1021/np50098a031 Unchecked 1

Data from ChEMBL 36 via Core Engine