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Compound Detail

CHEMBL77552

CENTAUREIDIN
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COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77552
Name CENTAUREIDIN
Phase Preclinical
Structure Type MOL
InChI Key BZXULYMZYPRZOG-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
2.60
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O8
MW 360.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.42

Activity Summary

IC50 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.62 6.62 240.0 1
Tubulin
CHEMBL2095182
 IC50 5.7 5.7 2000.0 2
Unchecked
CHEMBL612545
 IC50 5.7 5.61 2000.0 2
CA46
CHEMBL612566
 IC50 5.7 5.7 2000.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 5.52 5.52 3000.0 1
Nuclear receptor subfamily 0 group B member 1
CHEMBL1795094
 IC50 4.46 4.46 34985.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Tested for the cytotoxicity concentration in CA46 burkitt lymphoma cells -
MCF7 IC50 = 240.0 nM 6.62 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38870715
Tubulin IC50 = 2000.0 nM 5.7 In vitro inhibitory activity against tubulin polymerization (10 uM) 9632366
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of tubulin polymerization 7623025
CA46 IC50 = 2000.0 nM 5.7 Cytotoxicity against human CA46 cells assessed as inhibition of tubulin polymeri... 30953881
Tubulin IC50 = 2000.0 nM 5.7 Inhibition of tubulin polymerization (unknown origin) 38870715
Tubulin alpha chain IC50 = 3000.0 nM 5.52 Tested for 50 % inhibition of tubulin polymerization by turbidimetric assay -
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of tubulin assembly 7964782
Nuclear receptor subfamily 0 group B member 1 IC50 = 34985.0 nM 4.46 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -

Literature References

PubMed DOI Target Context # Activities
9632366 10.1021/jm970842h Tubulin 3
7623025 10.1021/np50118a001 Unchecked 3
38870715 10.1016/j.bmc.2024.117791 Tubulin 2
10395518 10.1021/np980536m Candida albicans 2
- 10.1016/S0960-894X(01)81233-6 Tubulin alpha chain 2
8377020 10.1021/np50097a022 Mus musculus 2
12762812 10.1021/np020472m Proteus mirabilis 1
38870715 10.1016/j.bmc.2024.117791 MCF7 1
30953881 10.1016/j.ejmech.2019.03.025 CA46 1
10395518 10.1021/np980536m Aspergillus niger 1
10395518 10.1021/np980536m Staphylococcus aureus 1
10395518 10.1021/np980536m Bacillus subtilis 1
12762812 10.1021/np020472m Pseudomonas aeruginosa 1
7964782 10.1021/np50109a024 KB 1
7964782 10.1021/np50109a024 Unchecked 1
469554 10.1021/np50001a002 P388 1
469554 10.1021/np50001a002 KB 1
8759170 10.1021/np960336f KB 1
9632366 10.1021/jm970842h Panel NCI-60 (60 carcinoma cell lines) 1
- 10.1016/S0960-894X(01)81233-6 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine