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Compound Detail

CHEMBL572366

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COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572366
Phase Preclinical
Structure Type MOL
InChI Key ZRXJDVGAMZQYJX-LBPRGKRZSA-N
15
Targets
32
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.88
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H18O4
MW 262.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.68

Activity Summary

Ki 32 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zn finger protein
CHEMBL1293200
 Ki 7.31 7.31 48.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.23 6.51 59.0 4
Carbonic anhydrase 1
CHEMBL261
 Ki 7.11 7.1075 78.0 4
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.01 5.78 98.0 2
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.42 5.42 3800.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.42 5.42 3800.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.42 4.725 3800.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.37 4.91 4300.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.17 5.14 6700.0 2
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.11 5.11 7860.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.08 4.915 8300.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.02 4.5467 9500.0 3
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.02 4.5133 9600.0 3
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.0 5.0 9900.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.8 4.41 15900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zn finger protein Ki = 48.6 nM 7.31 Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydrat... 21067924
Carbonic anhydrase 2 Ki = 59.0 nM 7.23 Inhibition of human recombinant CA2 by stopped flow CO2 hydrase assay 20028100
Carbonic anhydrase 2 Ki = 59.0 nM 7.23 Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydrat... 21067924
Carbonic anhydrase 2 Ki = 62.0 nM 7.21 Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by... 23241068
Carbonic anhydrase 1 Ki = 78.0 nM 7.11 Inhibition of human recombinant CA1 by stopped flow CO2 hydrase assay 20028100
Carbonic anhydrase 1 Ki = 78.0 nM 7.11 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 1 Ki = 78.0 nM 7.11 Inhibition of full length human CA1 cytosolic isoform by stopped-flow CO2 hydrat... 21067924
Carbonic anhydrase 1 Ki = 80.0 nM 7.1 Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by... 23241068
Carbonic anhydrase 7 Ki = 98.0 nM 7.01 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 4 Ki = 3800.0 nM 5.42 Inhibition of human recombinant CA4 by stopped flow CO2 hydrase assay 20028100
Carbonic anhydrase 15 Ki = 3800.0 nM 5.42 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 3 Ki = 3800.0 nM 5.42 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 6 Ki = 4300.0 nM 5.37 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 14 Ki = 6700.0 nM 5.17 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 14 Ki = 7800.0 nM 5.11 Inhibition of human recombinant CA14 by stopped flow CO2 hydrase assay 20028100
Carbonic anhydrase 13 Ki = 7860.0 nM 5.11 Inhibition of human recombinant CA13 by stopped flow CO2 hydrase assay 20028100
Carbonic anhydrase 5B, mitochondrial Ki = 8300.0 nM 5.08 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 12 Ki = 9500.0 nM 5.02 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 9 Ki = 9600.0 nM 5.02 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 13 Ki = 9900.0 nM 5.0 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay 19911821

Literature References

PubMed DOI Target Context # Activities
23241068 10.1021/jm301625s Carbonic anhydrase 12 2
23241068 10.1021/jm301625s Carbonic anhydrase 9 2
23241068 10.1021/jm301625s Carbonic anhydrase 2 2
23241068 10.1021/jm301625s Carbonic anhydrase 1 2
20028100 10.1021/jm901524f Carbonic anhydrase 13 1
19911821 10.1021/jm901287j Carbonic anhydrase 7 1
19911821 10.1021/jm901287j Carbonic anhydrase 9 1
19911821 10.1021/jm901287j Carbonic anhydrase 14 1
19911821 10.1021/jm901287j Carbonic anhydrase 13 1
19911821 10.1021/jm901287j Carbonic anhydrase 12 1
20028100 10.1021/jm901524f Carbonic anhydrase 15 1
20028100 10.1021/jm901524f Carbonic anhydrase 14 1
20028100 10.1021/jm901524f Carbonic anhydrase 1 1
20028100 10.1021/jm901524f Carbonic anhydrase 9 1
20028100 10.1021/jm901524f Carbonic anhydrase 7 1
20028100 10.1021/jm901524f Carbonic anhydrase 6 1
20028100 10.1021/jm901524f Carbonic anhydrase 5B, mitochondrial 1
20028100 10.1021/jm901524f Carbonic anhydrase 5A, mitochondrial 1
20028100 10.1021/jm901524f Carbonic anhydrase 4 1
20028100 10.1021/jm901524f Carbonic anhydrase 3 1

Data from ChEMBL 36 via Core Engine