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Compound Detail

CHEMBL486216

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CCOC(=O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486216
Phase Preclinical
Structure Type MOL
InChI Key KBPUBCVJHFXPOC-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
1.27
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.53
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 C9H10O4
MW 182.18
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.28

Activity Summary

Ki 6 meas. best 6.21
IC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 6.21 6.21 610.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.19 6.19 650.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.12 6.12 750.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.11 6.11 780.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.08 6.08 830.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.07 6.07 860.0 1
Coxsackievirus B3
CHEMBL613554
 IC50 4.95 4.95 11300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.79 4.79 16110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 610.0 nM 6.21 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 1 Ki = 650.0 nM 6.19 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 7 Ki = 750.0 nM 6.12 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 9 Ki = 780.0 nM 6.11 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 12 Ki = 830.0 nM 6.08 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 22668600
Carbonic anhydrase 14 Ki = 860.0 nM 6.07 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... 22668600
Coxsackievirus B3 IC50 = 11300.0 nM 4.95 Antiviral activity against Coxsackievirus B3 infected in African green monkey Ve... 26110443
NON-PROTEIN TARGET IC50 = 16110.0 nM 4.79 Antiviral activity against Influenza A virus (A/Vietnam/1194/2004(H5N1)) infecte... 24803363

Literature References

PubMed DOI Target Context # Activities
3127544 10.1021/np50054a008 NON-PROTEIN TARGET 9
26110443 10.1021/np500951s NON-PROTEIN TARGET 2
23234607 10.1021/jm301583m Egl nine homolog 1 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 14 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 12 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 9 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 7 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 2 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 1 1
24803363 10.1016/j.bmcl.2014.04.057 Unchecked 1
24803363 10.1016/j.bmcl.2014.04.057 MDCK 1
24803363 10.1016/j.bmcl.2014.04.057 NON-PROTEIN TARGET 1
26110443 10.1021/np500951s Coxsackievirus B3 1
26110443 10.1021/np500951s Vero 1
26110443 10.1021/np500951s Unchecked 1

Data from ChEMBL 36 via Core Engine