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Compound Detail

CHEMBL568416

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COc1ccc2oc(=O)c(C(=O)O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568416
Phase Preclinical
Structure Type MOL
InChI Key XIQQAIQZABTSNZ-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

220.2
MW (Da)
1.50
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.78
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 C11H8O5
MW 220.18
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.16

Activity Summary

Ki 12 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 7.23 7.23 59.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.5 5.5 3200.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.41 5.41 3900.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.24 5.24 5700.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.17 5.17 6800.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.14 5.14 7200.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.09 5.09 8100.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.05 5.05 9000.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.02 5.02 9600.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.87 4.87 13400.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 4.3 4.3 50500.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 4.19 4.19 65200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 59.0 nM 7.23 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 14 Ki = 3200.0 nM 5.5 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5A, mitochondrial Ki = 3900.0 nM 5.41 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 9 Ki = 5700.0 nM 5.24 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 12 Ki = 6800.0 nM 5.17 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 15 Ki = 7200.0 nM 5.14 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 13 Ki = 8100.0 nM 5.09 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 3 Ki = 9000.0 nM 5.05 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5B, mitochondrial Ki = 9600.0 nM 5.02 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 2 Ki = 13400.0 nM 4.87 Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 7 Ki = 50500.0 nM 4.3 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 6 Ki = 65200.0 nM 4.19 Inhibition of human carbonic anhydrase 6 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
21872365 10.1016/j.ejmech.2011.07.017 Amine oxidase [flavin-containing] A 1
21872365 10.1016/j.ejmech.2011.07.017 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine