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Compound Detail

CHEMBL271102

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O=C(CCc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271102
Phase Preclinical
Structure Type MOL
InChI Key YPXLCXVERGDWHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
6.30
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N2O3
MW 436.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1500.0 nM 5.82 Inhibition of HDAC1 18247554

Literature References

PubMed DOI Target Context # Activities
18247554 10.1021/jm7011408 Histone deacetylase 1 1
18247554 10.1021/jm7011408 Histone deacetylase 2 1
18247554 10.1021/jm7011408 Histone deacetylase 8 1
18247554 10.1021/jm7011408 Histone deacetylase 7 1
18247554 10.1021/jm7011408 Histone deacetylase 5 1
18247554 10.1021/jm7011408 Histone deacetylase 3 1
18247554 10.1021/jm7011408 Histone deacetylase 4 1
18247554 10.1021/jm7011408 Histone deacetylase 6 1
18247554 10.1021/jm7011408 Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine