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Compound Detail

CHEMBL4634713

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CC(C)(C)c1cc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634713
Phase Preclinical
Structure Type MOL
InChI Key WPZMXTRGJFWKNY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
5.46
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N2O3
MW 422.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 225.0 nM 6.65 Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... 32672458

Literature References

PubMed DOI Target Context # Activities
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 8 2
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 3 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 6 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine