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Compound Detail

CHEMBL5589767

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Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589767
Phase Preclinical
Structure Type MOL
InChI Key PPCVYOIHJUDHNC-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

440.8
MW (Da)
2.56
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClFN2O6S
MW 440.84
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.67

Activity Summary

Ki 7 meas. best 8.17
IC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.17 8.17 6.7 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.64 7.64 22.9 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.33 7.33 46.8 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.31 7.31 48.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.27 7.27 54.2 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.18 7.18 65.7 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.0 6.0 992.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.49 5.49 3253.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 6.7 nM 8.17 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 22.9 nM 7.64 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 46.8 nM 7.33 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 48.6 nM 7.31 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 2 Ki = 54.2 nM 7.27 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 65.7 nM 7.18 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 1 Ki = 992.3 nM 6.0 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 3253.0 nM 5.49 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 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