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Compound Detail

CHEMBL5619281

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CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5619281
Phase Preclinical
Structure Type MOL
InChI Key JOZBHORUTQERIO-HNNXBMFYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
2.44
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26N2O3
MW 306.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.07

Activity Summary

IC50 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 8.54 8.54 2.9 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.54 8.54 2.9 1
Histone deacetylase 8
CHEMBL3192
 IC50 8.54 8.54 2.9 1
Histone deacetylase 1
CHEMBL325
 IC50 8.54 8.54 2.9 1
Histone deacetylase 4
CHEMBL3524
 IC50 8.54 8.54 2.9 1
MCF7
CHEMBL387
 IC50 5.02 5.02 9620.0 1
HCT-116
CHEMBL394
 IC50 5.02 5.02 9620.0 1
HepG2
CHEMBL395
 IC50 5.02 5.02 9620.0 1
HeLa
CHEMBL399
 IC50 5.02 5.02 9620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.86 nM 8.54 Inhibition of human HDAC1 incubated for 30 mins by ELISA 37875056
Histone deacetylase 2 IC50 = 2.86 nM 8.54 Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ELISA 37875056
Histone deacetylase 3 IC50 = 2.86 nM 8.54 Inhibition of HDAC3 (unknown origin) incubated for 30 mins by ELISA 37875056
Histone deacetylase 4 IC50 = 2.86 nM 8.54 Inhibition of HDAC4 (unknown origin) incubated for 30 mins by ELISA 37875056
Histone deacetylase 8 IC50 = 2.86 nM 8.54 Inhibition of HDAC8 (unknown origin) incubated for 30 mins by ELISA 37875056
HepG2 IC50 = 9620.0 nM 5.02 Antiproliferative activity against human HepG2 cells measured after 24 hrs by MT... 37875056
HCT-116 IC50 = 9620.0 nM 5.02 Antiproliferative activity against human HCT-116 cells measured after 24 hrs by ... 37875056
MCF7 IC50 = 9620.0 nM 5.02 Antiproliferative activity against human MCF7 cells measured after 24 hrs by MTT... 37875056
HeLa IC50 = 9620.0 nM 5.02 Antiproliferative activity against human HeLa cells measured after 24 hrs by MTT... 37875056

Literature References

PubMed DOI Target Context # Activities
37875056 10.1016/j.ejmech.2023.115879 Ehrlich 2
37875056 10.1016/j.ejmech.2023.115879 HepG2 1
37875056 10.1016/j.ejmech.2023.115879 HCT-116 1
37875056 10.1016/j.ejmech.2023.115879 MCF7 1
37875056 10.1016/j.ejmech.2023.115879 HeLa 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 2 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 3 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 4 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine