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Compound Detail

CHEMBL5565616

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COC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2c(C)cc(=O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565616
Phase Preclinical
Structure Type MOL
InChI Key LYSZJQBPRRDXLZ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.11
ALogP
7
HBA
1
HBD
125.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO7S
MW 403.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.55

Activity Summary

Ki 7 meas. best 9.1
IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.1 9.1 0.8 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.75 7.75 17.7 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.53 7.53 29.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.21 7.21 62.3 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.08 7.08 83.7 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.15 6.15 705.6 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.64 5.64 2273.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.21 4.21 62287.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.8 nM 9.1 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 17.7 nM 7.75 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 29.5 nM 7.53 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 62.3 nM 7.21 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 83.7 nM 7.08 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 705.6 nM 6.15 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 2273.0 nM 5.64 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 62287.0 nM 4.21 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
38436571 10.1021/acs.jmedchem.4c00045 Unchecked 1

Data from ChEMBL 36 via Core Engine