Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5418060

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418060
Phase Preclinical
Structure Type MOL
InChI Key CVBCVVCMLWNQKF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.33
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O3
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.29 7.29 51.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.11 6.11 777.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.02 6.02 964.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.83 5.83 1490.0 1
HCT-116
CHEMBL394
 IC50 5.78 5.78 1680.0 1
K562
CHEMBL385
 IC50 5.75 5.75 1780.0 1
A549
CHEMBL392
 IC50 5.26 5.26 5470.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.11 4.11 77900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 51.0 nM 7.29 Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 3 IC50 = 777.0 nM 6.11 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 8 IC50 = 964.0 nM 6.02 Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... 36549114
Histone deacetylase 1 IC50 = 1490.0 nM 5.83 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
HCT-116 IC50 = 1680.0 nM 5.78 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36549114
K562 IC50 = 1780.0 nM 5.75 Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... 36549114
A549 IC50 = 5470.0 nM 5.26 Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 4 IC50 = 77900.0 nM 4.11 Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifl... 36549114

Literature References

PubMed DOI Target Context # Activities
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 1 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 3 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 4 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 6 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 8 1
36549114 10.1016/j.ejmech.2022.115022 HCT-116 1
36549114 10.1016/j.ejmech.2022.115022 A549 1
36549114 10.1016/j.ejmech.2022.115022 K562 1

Data from ChEMBL 36 via Core Engine