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Compound Detail

CHEMBL253551

FRAXIDIN METHYL ETHER
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COc1cc2ccc(=O)oc2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253551
Name FRAXIDIN METHYL ETHER
Phase Preclinical
Structure Type MOL
InChI Key RAYQKHLZHPFYEJ-UHFFFAOYSA-N

Known Names

6,7,8,-Trimethoxycoumarin
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
1
Known Names

Molecular Properties

236.2
MW (Da)
1.82
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12O5
MW 236.22
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.91

Activity Summary

Ki 5 meas. best 8.01
IC50 3 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 8.01 8.01 9.7 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.37 5.37 4240.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.18 5.18 6580.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.03 5.03 9280.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.74 4.74 18200.0 1
Neutrophil
CHEMBL613710
 IC50 4.33 4.33 47100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.31 4.305 48600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 9.7 nM 8.01 Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration... 22892213
Carbonic anhydrase 13 Ki = 4240.0 nM 5.37 Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydratio... 22892213
Carbonic anhydrase 9 Ki = 6580.0 nM 5.18 Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration... 22892213
Carbonic anhydrase 7 Ki = 9280.0 nM 5.03 Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration... 22892213
Carbonic anhydrase 12 Ki = 18200.0 nM 4.74 Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydratio... 22892213
Neutrophil IC50 = 47100.0 nM 4.33 Antiinflammatory activity in human neutrophils assessed as fMLP-induced superoxi... 17822293
NON-PROTEIN TARGET IC50 = 48600.0 nM 4.31 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/cy... 18817445
NON-PROTEIN TARGET IC50 = 49520.0 nM 4.3 Antiinflammatory activity in human neutrophils assessed as inhibition of formyl-... 18211005

Literature References

PubMed DOI Target Context # Activities
18211005 10.1021/np070594k NON-PROTEIN TARGET 2
18817445 10.1021/np8004503 NON-PROTEIN TARGET 2
19203247 10.1021/np8006364 NON-PROTEIN TARGET 2
17822293 10.1021/np070186g Neutrophil 1
22892213 10.1016/j.bmc.2012.07.021 Carbonic anhydrase 2 1
22892213 10.1016/j.bmc.2012.07.021 Carbonic anhydrase 12 1
22892213 10.1016/j.bmc.2012.07.021 Carbonic anhydrase 7 1
22892213 10.1016/j.bmc.2012.07.021 Carbonic anhydrase 9 1
22892213 10.1016/j.bmc.2012.07.021 Carbonic anhydrase 13 1
22892213 10.1016/j.bmc.2012.07.021 Carbonic anhydrase 1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine