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Compound Detail

CHEMBL5177166

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NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177166
Phase Preclinical
Structure Type MOL
InChI Key GHVPEVBTYVRTHA-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
1.27
ALogP
6
HBA
2
HBD
113.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O5S
MW 364.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.48

Activity Summary

Ki 7 meas. best 7.44
IC50 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.44 7.44 36.1 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.37 7.37 42.8 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.31 7.31 49.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.03 7.03 94.1 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.88 6.88 132.8 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.61 6.61 245.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.58 6.58 261.5 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.52 5.52 3034.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 36.1 nM 7.44 Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate... 36201615
Carbonic anhydrase 5B, mitochondrial Ki = 42.8 nM 7.37 Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat... 36201615
Dipeptidyl peptidase 4 IC50 = 49.0 nM 7.31 Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated ... 36201615
Carbonic anhydrase 5A, mitochondrial Ki = 94.1 nM 7.03 Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat... 36201615
Carbonic anhydrase 9 Ki = 132.8 nM 6.88 Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate... 36201615
Alpha-1A adrenergic receptor Ki = 245.47 nM 6.61 Displacement of [3H]-prazosin from human adrenergic alpha1A receptor expressed i... 36201615
Carbonic anhydrase 1 Ki = 261.5 nM 6.58 Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubate... 36201615
Carbonic anhydrase 4 Ki = 3034.0 nM 5.52 Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubate... 36201615

Literature References

PubMed DOI Target Context # Activities
36201615 10.1021/acs.jmedchem.2c01192 ADMET 6
36201615 10.1021/acs.jmedchem.2c01192 Dipeptidyl peptidase 4 3
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 1 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 2 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 4 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 5A, mitochondrial 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 5B, mitochondrial 1
36201615 10.1021/acs.jmedchem.2c01192 Carbonic anhydrase 9 1
36201615 10.1021/acs.jmedchem.2c01192 Alpha-1A adrenergic receptor 1
36201615 10.1021/acs.jmedchem.2c01192 No relevant target 1
36201615 10.1021/acs.jmedchem.2c01192 HepG2 1
36201615 10.1021/acs.jmedchem.2c01192 Caco-2 1

Data from ChEMBL 36 via Core Engine