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Compound Detail

CHEMBL568173

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CCOC(=O)c1cc2cc(CO)ccc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568173
Phase Preclinical
Structure Type MOL
InChI Key LJKJRALGZCZICN-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
1.46
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12O5
MW 248.23
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.10

Activity Summary

Ki 12 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.39 7.39 41.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.34 7.34 46.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.33 7.33 47.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.21 5.21 6200.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.17 5.17 6700.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.11 5.11 7800.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.04 5.04 9100.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 4.84 4.84 14500.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.61 4.61 24600.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.59 4.59 25600.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.21 4.21 60900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Ki = 41.0 nM 7.39 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 15 Ki = 46.0 nM 7.34 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 13 Ki = 47.0 nM 7.33 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 9 Ki = 6200.0 nM 5.21 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 6 Ki = 6700.0 nM 5.17 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5B, mitochondrial Ki = 7800.0 nM 5.11 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 4 Ki = 9100.0 nM 5.04 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 7 Ki = 14500.0 nM 4.84 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 2 Ki = 24600.0 nM 4.61 Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 12 Ki = 25600.0 nM 4.59 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 3 Ki = 60900.0 nM 4.21 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay 19911821

Literature References

PubMed DOI Target Context # Activities
19911821 10.1021/jm901287j Carbonic anhydrase 9 1
19911821 10.1021/jm901287j Carbonic anhydrase 12 1
19911821 10.1021/jm901287j Carbonic anhydrase 13 1
19911821 10.1021/jm901287j Carbonic anhydrase 14 1
19911821 10.1021/jm901287j Carbonic anhydrase 15 1
19911821 10.1021/jm901287j Carbonic anhydrase 7 1
19911821 10.1021/jm901287j Carbonic anhydrase 6 1
19911821 10.1021/jm901287j Carbonic anhydrase 5B, mitochondrial 1
19911821 10.1021/jm901287j Carbonic anhydrase 5A, mitochondrial 1
19911821 10.1021/jm901287j Carbonic anhydrase 4 1
19911821 10.1021/jm901287j Carbonic anhydrase 3 1
19911821 10.1021/jm901287j Carbonic anhydrase 2 1
19911821 10.1021/jm901287j Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine