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Compound Detail

CHEMBL191528

ETHOXYCOUMARIN
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CCOc1ccc2ccc(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191528
Name ETHOXYCOUMARIN
Phase Preclinical
Structure Type MOL
InChI Key LIFAQMGORKPVDH-UHFFFAOYSA-N
12
Targets
14
Activities
3
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
2.19
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H10O3
MW 190.20
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.04

Activity Summary

Ki 12 meas. best 6.0
EC50 1 meas.
IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.0 6.0 1000.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.31 5.31 4900.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.11 5.11 7800.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.11 5.11 7740.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.09 5.09 8200.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.05 5.05 8900.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.05 5.05 9000.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.02 5.02 9600.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.53 4.53 29600.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.5 4.5 31400.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.45 4.45 35700.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 4.08 4.08 82300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.g-1 Homo sapiens
CL 35.48 uL.min-1.(10^6cells)-1 Homo sapiens
CL 64.57 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 24.58 mL.min-1.g-1 Mus musculus
CL 1260.0 mL.min-1.kg-1 Mus musculus
CL 113.0 mL.min-1.g-1 Homo sapiens
CL 296.8 mL.min-1.g-1 Mus musculus
CL 70.2 mL.min-1.kg-1 Homo sapiens
CL 231.3 mL.min-1.g-1 Homo sapiens
CL 710.8 mL.min-1.g-1 Mus musculus
CL 168.2 mL.min-1.g-1 Homo sapiens
CL 422.2 mL.min-1.g-1 Mus musculus
CL 58.7 mL.min-1.kg-1 Homo sapiens
T1/2 0.1283 hr Mus musculus
T1/2 0.1533 hr Canis lupus familiaris
T1/2 1.447 hr Rattus norvegicus
T1/2 0.3783 hr Macaca mulatta
T1/2 0.6117 hr Homo sapiens
T1/2 0.08067 hr Mus musculus
T1/2 1.167 hr Homo sapiens
T1/2 0.77 hr Rattus norvegicus
T1/2 0.1415 hr Canis lupus familiaris
T1/2 0.3117 hr Mus musculus
T1/2 0.3417 hr Homo sapiens
T1/2 0.35 hr Mus musculus
T1/2 0.9167 hr Rattus norvegicus
T1/2 0.2333 hr Canis lupus familiaris
T1/2 0.5167 hr Homo sapiens
T1/2 0.21 hr Homo sapiens
T1/2 0.07833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 15 Ki = 1000.0 nM 6.0 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 13 Ki = 4900.0 nM 5.31 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay 19911821
Cytochrome P450 1A2 IC50 = 7740.0 nM 5.11 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 37499291
Carbonic anhydrase 7 Ki = 7800.0 nM 5.11 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 12 Ki = 8200.0 nM 5.09 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 14 Ki = 8900.0 nM 5.05 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5B, mitochondrial Ki = 9000.0 nM 5.05 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 9 Ki = 9600.0 nM 5.02 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5A, mitochondrial Ki = 29600.0 nM 4.53 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 1 Ki = 31400.0 nM 4.5 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 4 Ki = 35700.0 nM 4.45 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 6 Ki = 82300.0 nM 4.08 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay 19911821

Literature References

PubMed DOI Target Context # Activities
31244112 10.1021/acs.jmedchem.9b00525 ADMET 12
33166139 10.1021/acs.jmedchem.0c00620 ADMET 8
36634458 10.1016/j.ejmech.2022.115038 ADMET 8
28829592 10.1021/acs.jmedchem.7b00930 ADMET 6
35932568 10.1016/j.ejmech.2022.114615 ADMET 4
38972081 10.1016/j.ejmech.2024.116630 ADMET 4
36972104 10.1021/acs.jmedchem.3c00175 ADMET 4
28829592 10.1021/acs.jmedchem.7b00930 Unchecked 4
36502578 10.1016/j.ejmech.2022.114997 ADMET 4
36395526 10.1021/acs.jmedchem.2c01457 ADMET 4
37261954 10.1021/acs.jmedchem.3c00279 ADMET 4
28829592 10.1021/acs.jmedchem.7b00930 Liver 4
35483593 10.1016/j.bmcl.2022.128761 ADMET 4
22381334 10.1124/dmd.111.043596 Hepatocyte 3
30099257 10.1016/j.ejmech.2018.07.053 ADMET 3
27657812 10.1016/j.ejmech.2016.09.022 Liver 3
22381334 10.1124/dmd.111.043596 ADMET 2
31693857 10.1021/acs.jmedchem.9b00952 ADMET 2
28525281 10.1021/acs.jnatprod.7b00173 Aryl hydrocarbon receptor 2
- 10.1016/j.ibiod.2012.07.016 Coptotermes formosanus 2

Data from ChEMBL 36 via Core Engine