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Compound Detail

CHEMBL5583624

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CN(C)c1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5583624
Phase Preclinical
Structure Type MOL
InChI Key QDLONGHMIAFYJC-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.09
ALogP
6
HBA
1
HBD
102.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O5S
MW 374.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

Ki 7 meas. best 7.59
IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.59 7.59 25.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.37 7.37 42.4 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.16 7.16 69.2 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.09 7.09 81.8 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.05 7.05 88.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.03 7.03 93.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.07 6.07 852.8 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.45 5.45 3570.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.18 5.18 6666.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 25.5 nM 7.59 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 42.4 nM 7.37 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 69.2 nM 7.16 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 81.8 nM 7.09 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 88.6 nM 7.05 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 93.3 nM 7.03 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 852.8 nM 6.07 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Amine oxidase [flavin-containing] A IC50 = 3570.0 nM 5.45 Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 6666.0 nM 5.18 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