Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5572277

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572277
Phase Preclinical
Structure Type MOL
InChI Key ZLTFGXXRHRIKSX-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
1.42
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O6S
MW 402.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

Ki 7 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.15 8.15 7.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.47 7.47 33.6 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.45 7.45 35.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.44 7.44 36.1 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.23 7.23 58.5 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.76 6.76 172.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.1 6.1 797.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 7.0 nM 8.15 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 33.6 nM 7.47 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 35.6 nM 7.45 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 36.1 nM 7.44 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 58.5 nM 7.23 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 172.1 nM 6.76 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 797.4 nM 6.1 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