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Compound Detail

CHEMBL410636

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O=C(CN(CCCCCCC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410636
Phase Preclinical
Structure Type MOL
InChI Key ARMOPCSGFMWIFA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.02
ALogP
5
HBA
4
HBD
110.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O4
MW 426.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 13.0 nM 7.89 Inhibition of human HDAC1 18247554

Literature References

PubMed DOI Target Context # Activities
18247554 10.1021/jm7011408 Histone deacetylase 1 1
18247554 10.1021/jm7011408 Unchecked 1

Data from ChEMBL 36 via Core Engine