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Compound Detail

CHEMBL307893

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O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307893
Phase Preclinical
Structure Type MOL
InChI Key SBHXYTNGIZCORC-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.22
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.60
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 C15H12O6
MW 288.25
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.88

Activity Summary

IC50 7 meas. best 6.22
EC50 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.22 6.22 599.8 1
Neutrophil
CHEMBL613710
 IC50 5.85 5.2025 1400.0 4
Unchecked
CHEMBL612545
 IC50 5.37 4.845 4230.0 2
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.3 4.3 50400.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.22 4.22 60300.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.09 4.09 81800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 599.79 nM 6.22 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Neutrophil IC50 = 1400.0 nM 5.85 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 4000.0 nM 5.4 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Unchecked IC50 = 4230.0 nM 5.37 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Neutrophil IC50 = 15500.0 nM 4.81 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 18000.0 nM 4.75 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Unchecked IC50 = 48000.0 nM 4.32 Inhibition of melanogenesis in theophylline-stimulated mouse B16-4A5 cells after... 25987378
Intestinal-type alkaline phosphatase EC50 = 50400.0 nM 4.3 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 60300.0 nM 4.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 81800.0 nM 4.09 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Literature References

PubMed DOI Target Context # Activities
25987378 10.1016/j.bmcl.2015.04.052 Molecular identity unknown 9
25987378 10.1016/j.bmcl.2015.04.052 Unchecked 6
23871908 10.1016/j.ejmech.2013.06.019 Neutrophil 5
25987378 10.1016/j.bmcl.2015.04.052 ADMET 5
25987378 10.1016/j.bmcl.2015.04.052 Tyrosinase 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21504148 10.1021/np200020t Molecular identity unknown 1
23871908 10.1016/j.ejmech.2013.06.019 Myeloperoxidase 1
23871908 10.1016/j.ejmech.2013.06.019 ADMET 1
24368208 10.1016/j.ejmech.2013.11.030 Polyunsaturated fatty acid 5-lipoxygenase 1
25987378 10.1016/j.bmcl.2015.04.052 Plasminogen 1
28049590 10.1016/j.bmcl.2016.12.051 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine