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Compound Detail

CHEMBL5193531

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COc1cc(S(N)(=O)=O)ccc1OCCC(N)C1COc2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193531
Phase Preclinical
Structure Type MOL
InChI Key KOIYEFLKONFTEX-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
1.28
ALogP
7
HBA
2
HBD
123.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O6S
MW 394.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

Ki 6 meas. best 7.51
IC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.51 7.51 31.1 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.39 6.39 409.7 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.34 6.34 456.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.32 6.32 478.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.07 6.07 842.6 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.04 6.04 914.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.24 4.24 57440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 31.1 nM 7.51 Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate... 36201615
Carbonic anhydrase 5B, mitochondrial Ki = 409.7 nM 6.39 Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat... 36201615
Carbonic anhydrase 5A, mitochondrial Ki = 456.0 nM 6.34 Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat... 36201615
Carbonic anhydrase 4 Ki = 478.3 nM 6.32 Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubate... 36201615
Carbonic anhydrase 2 Ki = 842.6 nM 6.07 Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate... 36201615
Carbonic anhydrase 1 Ki = 914.0 nM 6.04 Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubate... 36201615
Dipeptidyl peptidase 4 IC50 = 57440.0 nM 4.24 Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated ... 36201615

Literature References

PubMed DOI Target Context # Activities
36201615 10.1021/acs.jmedchem.2c01192 Dipeptidyl peptidase 4 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 1 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 2 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 4 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 5A, mitochondrial 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 5B, mitochondrial 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine