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Compound Detail

CHEMBL3289112

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COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289112
Phase Preclinical
Structure Type MOL
InChI Key BDZQWMGYWFPJBN-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
2.30
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O3
MW 268.27
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.33

Activity Summary

IC50 9 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 7.27 7.03 54.0 3
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
Beta-glucuronidase
CHEMBL2728
 IC50 5.55 5.55 2800.0 2
Beta-glucuronidase
CHEMBL4082
 IC50 5.55 5.55 2800.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 5.46 5.41 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 54.0 nM 7.27 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 28259840
Cytochrome P450 1B1 IC50 = 100.0 nM 7.0 Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-e... 28259840
Cytochrome P450 1B1 IC50 = 151.0 nM 6.82 Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyre... 28259840
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... 26552899
Beta-glucuronidase IC50 = 2800.0 nM 5.55 Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph... 24844756
Beta-glucuronidase IC50 = 2800.0 nM 5.55 Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro... 28865280
Beta-glucuronidase IC50 = 2800.0 nM 5.55 Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... 31835168
Cytochrome P450 1A1 IC50 = 3500.0 nM 5.46 Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyre... 28259840
Cytochrome P450 1A1 IC50 = 4400.0 nM 5.36 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 28259840

Literature References

PubMed DOI Target Context # Activities
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 1A1 6
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 1B1 6
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 1A2 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 2D6 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 3A4 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 2C9 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 2C19 2
24844756 10.1016/j.bmc.2014.04.039 Beta-glucuronidase 1
24844756 10.1016/j.bmc.2014.04.039 PC-3 1
26552899 10.1016/j.bmc.2015.10.038 Unchecked 1
28865280 10.1016/j.ejmech.2017.08.052 Beta-glucuronidase 1
30665142 10.1016/j.ejmech.2019.01.011 Cyclin-dependent kinase 4/cyclin D1 1
31835168 10.1016/j.ejmech.2019.111921 Beta-glucuronidase 1

Data from ChEMBL 36 via Core Engine