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Compound Detail

CHEMBL5573918

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

Basic Information

ChEMBL ID CHEMBL5573918
Phase Preclinical
Structure Type MOL
InChI Key MFUCEAAUMRNNAT-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
1.05
ALogP
6
HBA
2
HBD
142.7
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 C18H16N2O6S
MW 388.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

Ki 7 meas. best 7.36
IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.36 7.36 44.1 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.13 7.13 73.2 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.11 7.11 76.9 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.04 7.04 91.7 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.27 6.27 541.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.11 6.11 783.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.02 6.02 953.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.12 5.12 7526.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 44.1 nM 7.36 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 73.2 nM 7.13 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 76.9 nM 7.11 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 91.7 nM 7.04 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 541.3 nM 6.27 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 783.0 nM 6.11 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 12 Ki = 953.0 nM 6.02 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 1 Ki = 7526.0 nM 5.12 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