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Compound Detail

CHEMBL261219

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Basic Information

ChEMBL ID CHEMBL261219
Phase Preclinical
Structure Type MOL
InChI Key INXKVYFOWNAVMU-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

130.1
MW (Da)
1.67
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H4F2O
MW 130.09
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -0.96

Activity Summary

Ki 16 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.97 4.97 10800.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 Ki 4.53 4.53 29700.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 4.47 4.47 34000.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 4.29 4.29 51200.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.16 4.16 69500.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 4.16 4.16 68700.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 4.04 4.04 90600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 3 Ki = 10800.0 nM 4.97 Inhibition of human carbonic anhydrase 3 by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 5A, mitochondrial Ki = 12000.0 nM 4.92 Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay 18579385
Unchecked Ki = 29700.0 nM 4.53 Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubate... 28343756
Carbonic anhydrase 14 Ki = 34000.0 nM 4.47 Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 5B, mitochondrial Ki = 51200.0 nM 4.29 Inhibition of human carbonic anhydrase 5B by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 13 Ki = 69500.0 nM 4.16 Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 9 Ki = 68700.0 nM 4.16 Inhibition of human carbonic anhydrase 9 catalytic domain by stopped-flow CO2 hy... 18579385
Carbonic anhydrase 6 Ki = 90600.0 nM 4.04 Inhibition of human carbonic anhydrase 6 by stopped-flow CO2 hydration assay 18579385

Literature References

PubMed DOI Target Context # Activities
28343756 10.1016/j.bmc.2017.03.026 Unchecked 3
18501600 10.1016/j.bmcl.2008.04.077 Carbonic anhydrase 1 1
18501600 10.1016/j.bmcl.2008.04.077 Carbonic anhydrase 2 1
18501600 10.1016/j.bmcl.2008.04.077 Carbonic anhydrase 15 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 13 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 14 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 12 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 9 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 7 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 6 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 5B, mitochondrial 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 5A, mitochondrial 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 4 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 3 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 2 1
18579385 10.1016/j.bmc.2008.06.013 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine