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Compound Detail

CHEMBL4852733

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COc1ccc(C(=O)NO)cc1NC(=O)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852733
Phase Preclinical
Structure Type MOL
InChI Key QBRSVQQCNCYSKT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
1.94
ALogP
5
HBA
4
HBD
116.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4O4
MW 326.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3797017
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 580.0 nM 6.24 Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubate... 34392190

Literature References

PubMed DOI Target Context # Activities
34392190 10.1016/j.ejmech.2021.113745 Histone deacetylase 8 2
34392190 10.1016/j.ejmech.2021.113745 Schistosoma mansoni 2
34392190 10.1016/j.ejmech.2021.113745 HEK293 1

Data from ChEMBL 36 via Core Engine