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Compound Detail

CHEMBL259068

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Oc1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259068
Phase Preclinical
Structure Type MOL
InChI Key HJSSBIMVTMYKPD-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
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 -0.34

Activity Summary

Ki 6 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.03 6.03 944.0 1
Unchecked
CHEMBL612545
 Ki 5.06 5.06 8800.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 4.95 4.95 11300.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.41 4.41 38810.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.15 4.15 70220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 944.0 nM 6.03 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 23018095
Unchecked Ki = 8800.0 nM 5.06 Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubate... 28343756
Carbonic anhydrase 15 Ki = 11300.0 nM 4.95 Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydras... 18501600
Carbonic anhydrase 1 Ki = 38810.0 nM 4.41 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 23018095
Carbonic anhydrase 12 Ki = 70220.0 nM 4.15 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 23018095

Literature References

PubMed DOI Target Context # Activities
28343756 10.1016/j.bmc.2017.03.026 Unchecked 3
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 12 1
23018095 10.1016/j.bmc.2012.08.057 Carbonic anhydrase 1 1
23018095 10.1016/j.bmc.2012.08.057 Carbonic anhydrase 2 1
23018095 10.1016/j.bmc.2012.08.057 Carbonic anhydrase 9 1
23018095 10.1016/j.bmc.2012.08.057 Carbonic anhydrase 12 1
18501600 10.1016/j.bmcl.2008.04.077 Carbonic anhydrase 15 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 14 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 13 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 1 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 9 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 7 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 6 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 5B, mitochondrial 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 5A, mitochondrial 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 4 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 3 1
18242985 10.1016/j.bmcl.2008.01.077 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine