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Compound Detail

CHEMBL5575196

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CN(C)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575196
Phase Preclinical
Structure Type MOL
InChI Key AJXZNTSFDXZFKC-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.08
ALogP
6
HBA
1
HBD
102.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O5S
MW 388.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

Ki 7 meas. best 7.91
IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.91 7.91 12.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.72 7.72 19.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.37 7.37 42.8 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.02 7.02 95.6 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.92 6.92 120.1 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.78 6.78 164.6 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.38 6.38 413.4 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.22 5.22 6038.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 12.4 nM 7.91 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 2 Ki = 19.0 nM 7.72 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 42.8 nM 7.37 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 12 Ki = 95.6 nM 7.02 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 120.1 nM 6.92 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 164.6 nM 6.78 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 413.4 nM 6.38 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 6038.0 nM 5.22 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