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Compound Detail

CHEMBL4876103

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O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876103
Phase Preclinical
Structure Type MOL
InChI Key LSQMYZTUXVBHJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.2
MW (Da)
5.17
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl2FN2O3
MW 419.24
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3797017
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 280.0 nM 6.55 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