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Compound Detail

CHEMBL5570409

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COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570409
Phase Preclinical
Structure Type MOL
InChI Key XUENCDRKKKZBMC-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
2.46
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13BrN2O6S
MW 453.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

Ki 7 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.06 7.06 87.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.02 7.02 95.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.84 6.84 144.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.81 6.81 156.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.78 6.78 165.5 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.36 6.36 439.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.53 5.53 2934.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 87.1 nM 7.06 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 95.6 nM 7.02 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 144.2 nM 6.84 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 156.0 nM 6.81 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 165.5 nM 6.78 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 439.8 nM 6.36 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 2934.0 nM 5.53 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