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Compound Detail

CHEMBL454808

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O=C(O)c1c(O)cccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454808
Phase Preclinical
Structure Type MOL
InChI Key AKEUNCKRJATALU-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

154.1
MW (Da)
0.80
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H6O4
MW 154.12
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.62

Activity Summary

Ki 7 meas. best 5.28
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 5.28 5.28 5200.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.24 5.24 5700.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.23 5.23 5900.0 1
Unchecked
CHEMBL612545
 Ki 5.23 5.23 5900.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.19 5.19 6500.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.18 5.18 6600.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 5200.0 nM 5.28 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 1 Ki = 5700.0 nM 5.24 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 9 Ki = 5900.0 nM 5.23 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 22668600
Unchecked Ki = 5900.0 nM 5.23 Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubate... 28343756
Carbonic anhydrase 14 Ki = 6500.0 nM 5.19 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... 22668600
Carbonic anhydrase 7 Ki = 6600.0 nM 5.18 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 12 Ki = 7200.0 nM 5.14 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 22668600

Literature References

PubMed DOI Target Context # Activities
13215 10.1021/jm00211a010 No relevant target 4
28343756 10.1016/j.bmc.2017.03.026 Unchecked 3
3127544 10.1021/np50054a008 NON-PROTEIN TARGET 2
21189019 10.1021/jm101266s Tyrosinase 1
13215 10.1021/jm00211a010 Neuron 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 1 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 2 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 7 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 9 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 12 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 14 1
21189019 10.1021/jm101266s Stromelysin-1 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
21189019 10.1021/jm101266s Lethal factor 1
21189019 10.1021/jm101266s Nitric oxide synthase, inducible 1
21189019 10.1021/jm101266s 72 kDa type IV collagenase 1
21189019 10.1021/jm101266s Neutrophil collagenase 1
21189019 10.1021/jm101266s Interstitial collagenase 1
19117754 10.1016/j.bmcl.2008.12.051 Hydroxyapatite 1

Data from ChEMBL 36 via Core Engine