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Compound Detail

CHEMBL5570926

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

Basic Information

ChEMBL ID CHEMBL5570926
Phase Preclinical
Structure Type MOL
InChI Key LOPXXAZRNQYWGO-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.86
ALogP
6
HBA
1
HBD
102.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5S
MW 416.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.08

Activity Summary

Ki 7 meas. best 7.75
IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.75 7.75 17.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.44 7.44 36.2 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.07 7.07 84.8 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.88 6.88 130.4 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.79 6.79 161.8 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.74 6.74 183.4 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.15 6.15 702.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.16 5.16 6987.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 17.6 nM 7.75 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 2 Ki = 36.2 nM 7.44 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 84.8 nM 7.07 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 130.4 nM 6.88 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 12 Ki = 161.8 nM 6.79 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 183.4 nM 6.74 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 702.0 nM 6.15 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 6987.0 nM 5.16 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