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Compound Detail

CHEMBL251012

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COc1ccc(CO[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251012
Phase Preclinical
Structure Type MOL
InChI Key FQAZXPMITHVSOG-FQEVSTJZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.68
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O5
MW 400.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.96 6.96 110.0 1
HCT-116
CHEMBL394
 IC50 6.6 6.6 250.0 1
NCI-H460
CHEMBL396
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 110.0 nM 6.96 Growth inhibition of human NB4 cells by SRB assay 17892933
HCT-116 IC50 = 250.0 nM 6.6 Growth inhibition of human HCT116 cells by SRB assay 17892933
NCI-H460 IC50 = 450.0 nM 6.35 Growth inhibition of human H460 cells by SRB assay 17892933

Literature References

PubMed DOI Target Context # Activities
17892933 10.1016/j.bmcl.2007.09.014 Histone deacetylase 2 1
17892933 10.1016/j.bmcl.2007.09.014 NB-4 1
17892933 10.1016/j.bmcl.2007.09.014 NCI-H460 1
17892933 10.1016/j.bmcl.2007.09.014 HCT-116 1

Data from ChEMBL 36 via Core Engine