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Compound Detail

CHEMBL182992

BAICALEIN TRIMETHYL ETHER
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COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182992
Name BAICALEIN TRIMETHYL ETHER
Phase Preclinical
Structure Type MOL
InChI Key HJNJAUYFFFOFBW-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.49
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.74
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 C18H16O5
MW 312.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.85

Activity Summary

IC50 2 meas. best 4.24
EC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 EC50 5.26 5.26 5500.0 1
KB 3-1
CHEMBL614590
 IC50 4.24 4.24 57900.0 1
KB
CHEMBL398
 IC50 4.07 4.07 85900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 EC50 = 5500.0 nM 5.26 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB 3-1 IC50 = 57900.0 nM 4.24 Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure 15481991
KB IC50 = 85900.0 nM 4.07 Inhibitory activity against KB cell line after 72 h of drug exposure 15481991

Literature References

PubMed DOI Target Context # Activities
22101131 10.1016/j.bmcl.2011.10.067 RAW264.7 5
15481991 10.1021/jm049949c KB 3-1 3
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2
27503682 10.1016/j.bmcl.2016.07.063 HepG2 2
27503682 10.1016/j.bmcl.2016.07.063 MCF7 2
12502337 10.1021/np020289t Unchecked 1
35576701 10.1016/j.ejmech.2022.114332 Unchecked 1
32364726 10.1021/acs.jnatprod.0c00014 Fructose-1,6-bisphosphatase 1 1
- 10.1007/s00044-011-9570-z Avian myoblastosis virus polyprotein II 1
12502337 10.1021/np020289t Cryptococcus neoformans 1
12502337 10.1021/np020289t Candida albicans 1
16046127 10.1016/j.bmcl.2005.05.045 Bacillus subtilis 1
3379415 10.1021/np50056a030 Xanthine dehydrogenase/oxidase 1
15481991 10.1021/jm049949c No relevant target 1
15481991 10.1021/jm049949c KB 1
16046127 10.1016/j.bmcl.2005.05.045 NON-PROTEIN TARGET 1
16046127 10.1016/j.bmcl.2005.05.045 Klebsiella aerogenes 1
16046127 10.1016/j.bmcl.2005.05.045 Staphylococcus aureus 1
16046127 10.1016/j.bmcl.2005.05.045 Bacillus sp. 1

Data from ChEMBL 36 via Core Engine