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Compound Detail

CHEMBL1720939

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CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1720939
Phase Preclinical
Structure Type MOL
InChI Key YICDSLBAVQXFOF-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.23
ALogP
5
HBA
0
HBD
48.3
PSA (Ų)
0.70
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 C16H13NO3S
MW 299.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

IC50 9 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.03 6.03 937.0 1
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 5.92 5.915 1200.0 2
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 5.16 5.16 6950.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.14 4.8033 7200.0 3
Histone acetyltransferase KAT2A
CHEMBL5501
 IC50 5.07 5.07 8530.0 1
Histone acetyltransferase p300
CHEMBL3784
 IC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 937.0 nM 6.03 Anti-parasitic activity against Trypanosoma brucei brucei AnTat1.1E 30453246
Phosphoethanolamine/phosphocholine phosphatase IC50 = 1200.0 nM 5.92 Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... 25124115
Phosphoethanolamine/phosphocholine phosphatase IC50 = 1240.0 nM 5.91 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -
Histone acetyltransferase KAT2B IC50 = 6950.0 nM 5.16 Inhibition of recombinant human KAT2B catalytic domain using biotinylated histon... -
Mannose-6-phosphate isomerase IC50 = 7200.0 nM 5.14 Inhibition of human purified phosphomannose isomerase 21539312
Histone acetyltransferase KAT2A IC50 = 8530.0 nM 5.07 Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 ami... -
Histone acetyltransferase p300 IC50 = 12900.0 nM 4.89 Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amin... -
Mannose-6-phosphate isomerase IC50 = 23000.0 nM 4.64 Inhibition of phosphomannose isomerase (unknown origin) 25124115
Mannose-6-phosphate isomerase IC50 = 23600.0 nM 4.63 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00245H Histone acetyltransferase KAT2B 2
- 10.1039/C4MD00245H Histone acetyltransferase KAT2A 2
- 10.1039/C4MD00245H Histone acetyltransferase p300 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 2
21539312 10.1021/jm101401a Mannose-6-phosphate isomerase 1
21539312 10.1021/jm101401a Phosphomannomutase 2 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphoethanolamine/phosphocholine phosphatase 1
25124115 10.1016/j.bmcl.2014.07.013 Phosphomannomutase 2 1
25124115 10.1016/j.bmcl.2014.07.013 Mannose-6-phosphate isomerase 1
30453246 10.1016/j.ejmech.2018.11.013 Trypanosoma brucei brucei 1
30453246 10.1016/j.ejmech.2018.11.013 Unchecked 1

Data from ChEMBL 36 via Core Engine