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Compound Detail

CHEMBL400760

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O=C(CCCCCC(OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400760
Phase Preclinical
Structure Type MOL
InChI Key ISBWRLBUAPWBQR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
4.43
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25BrN2O4
MW 449.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.53

Activity Summary

IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 7.22 7.22 60.0 1
HCT-116
CHEMBL394
 IC50 6.55 6.55 280.0 1
NCI-H460
CHEMBL396
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 60.0 nM 7.22 Growth inhibition of human NB4 cells by SRB assay 17892933
HCT-116 IC50 = 280.0 nM 6.55 Growth inhibition of human HCT116 cells by SRB assay 17892933
NCI-H460 IC50 = 490.0 nM 6.31 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