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Compound Detail

CHEMBL1246

MONO-N-ACETYL DAPSONE
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CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1246
Name MONO-N-ACETYL DAPSONE
Phase Preclinical
Structure Type MOL
InChI Key WDOCBIHNYYQINH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
2.06
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O3S
MW 290.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.22

Activity Summary

IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.39 4.8867 4050.0 3
Dihydropteroate synthetase, putative
CHEMBL1741265
 IC50 4.48 4.48 33260.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 768.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4050.0 nM 5.39 Inhibitory activity against dihydropteroic acid synthase (SYN) from Mycobacteriu... 14695838
Unchecked IC50 = 7040.0 nM 5.15 Inhibitory activity against dihydropteroic acid synthase (SYN) from Mycobacteriu... 14695838
Dihydropteroate synthetase, putative IC50 = 33260.0 nM 4.48 Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium b... 14695838
Unchecked IC50 = 75650.0 nM 4.12 Inhibitory activity against dihydropteroic acid synthase (SYN) from Escherichia ... 14695838

Literature References

PubMed DOI Target Context # Activities
14695838 10.1021/jm030931w Unchecked 4
31103404 10.1016/j.bmc.2019.04.032 ADMET 3
31103404 10.1016/j.bmc.2019.04.032 Mycolicibacterium smegmatis 2
14695838 10.1021/jm030931w Dihydropteroate synthetase, putative 1
3572979 10.1021/jm00388a026 Unchecked 1
3546688 10.1021/jm00386a004 Dihydropteroate synthase 1
31103404 10.1016/j.bmc.2019.04.032 Plasmodium berghei 1
31103404 10.1016/j.bmc.2019.04.032 Rattus norvegicus 1
31103404 10.1016/j.bmc.2019.04.032 Mycobacterium leprae 1

Data from ChEMBL 36 via Core Engine