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Compound Detail

CHEMBL232617

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CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232617
Phase Preclinical
Structure Type MOL
InChI Key FZBBHBCZJLNRCC-CUYVQJCZSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
1.02
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O7S2
MW 473.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

Ki 7 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.1 7.1 79.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.91 6.91 122.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.12 6.12 750.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.46 5.46 3500.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.35 5.35 4500.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.99 4.99 10200.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.51 4.51 30700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 79.0 nM 7.1 Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow ... 17376683
Carbonic anhydrase 5A, mitochondrial Ki = 122.0 nM 6.91 Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow... 17376683
Carbonic anhydrase 2 Ki = 750.0 nM 6.12 Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow ... 17376683
Carbonic anhydrase 14 Ki = 3500.0 nM 5.46 Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow... 17376683
Carbonic anhydrase 9 Ki = 4500.0 nM 5.35 Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow ... 17376683
Carbonic anhydrase 1 Ki = 10200.0 nM 4.99 Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow ... 17376683
Carbonic anhydrase 4 Ki = 30700.0 nM 4.51 Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow ... 17376683

Literature References

PubMed DOI Target Context # Activities
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 1 1
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 2 1
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 4 1
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 5A, mitochondrial 1
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 7 1
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 9 1
17376683 10.1016/j.bmcl.2007.03.008 Carbonic anhydrase 14 1
17376683 10.1016/j.bmcl.2007.03.008 Mus musculus 1

Data from ChEMBL 36 via Core Engine