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Compound Detail

CHEMBL5564532

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CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564532
Phase Preclinical
Structure Type MOL
InChI Key VTPQQZWWGNKRJE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
3.07
ALogP
8
HBA
1
HBD
132.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O7S
MW 529.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.17

Activity Summary

Ki 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.05 8.05 9.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.13 7.13 73.3 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.02 7.02 94.7 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.81 6.81 153.3 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.6 6.6 249.3 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.15 6.15 713.6 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.17 4.17 67809.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 9.0 nM 8.05 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 73.3 nM 7.13 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 94.7 nM 7.02 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 153.3 nM 6.81 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 249.3 nM 6.6 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 713.6 nM 6.15 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 67809.0 nM 4.17 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 38436571

Literature References

PubMed DOI Target Context # Activities
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 1 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 2 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 4 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 5A, mitochondrial 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 5B, mitochondrial 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 7 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 12 1
38436571 10.1021/acs.jmedchem.4c00045 Amine oxidase [flavin-containing] A 1
38436571 10.1021/acs.jmedchem.4c00045 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine