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Compound Detail

CHEMBL5182215

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C#CCN(C)CCCOc1ccc(NC(=O)CCCCCCC(=O)NO)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182215
Phase Preclinical
Structure Type MOL
InChI Key YZQSYKHLPBHLSR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
3.46
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.18
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30ClN3O4
MW 423.94
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.22 8.22 6.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 7.52 7.52 30.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.85 6.85 140.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.48 6.48 330.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.34 6.34 460.0 1
U-251
CHEMBL615022
 IC50 5.56 5.555 2730.0 2
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 6.0 nM 8.22 Inhibition of human HDAC6 (379 to 382 residues) using RHKKAc fluorogenic peptide... 35005974
Amine oxidase [flavin-containing] A IC50 = 30.0 nM 7.52 Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-h... 35005974
Histone deacetylase 1 IC50 = 140.0 nM 6.85 Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic pep... 35005974
Histone deacetylase 8 IC50 = 330.0 nM 6.48 Inhibition of human HDAC8 (379 to 382 residues) using RHKKAcKAc-AMC fluorogenic ... 35005974
Histone deacetylase 2 IC50 = 460.0 nM 6.34 Inhibition of human HDAC2 (379 to 382 residues) using RHKKAc-AMC fluorogenic pep... 35005974
U-251 IC50 = 2730.0 nM 5.56 Cytotoxicity against human TMZ-resistant U251 cells assessed as inhibition of ce... 35005974
U-251 IC50 = 2830.0 nM 5.55 Cytotoxicity against human TMZ-sensitive U251 cells assessed as inhibition of ce... 35005974
Unchecked IC50 = 6040.0 nM 5.22 Cytotoxicity against mouse GL26 cells assessed as inhibition of cell growth incu... 35005974

Literature References

PubMed DOI Target Context # Activities
35005974 10.1021/acs.jmedchem.1c01726 Unchecked 12
35005974 10.1021/acs.jmedchem.1c01726 ADMET 5
35005974 10.1021/acs.jmedchem.1c01726 U-251 3
35005974 10.1021/acs.jmedchem.1c01726 Amine oxidase [flavin-containing] A 1
35005974 10.1021/acs.jmedchem.1c01726 Histone deacetylase 1 1
35005974 10.1021/acs.jmedchem.1c01726 Histone deacetylase 2 1
35005974 10.1021/acs.jmedchem.1c01726 Histone deacetylase 6 1
35005974 10.1021/acs.jmedchem.1c01726 Histone deacetylase 8 1
35005974 10.1021/acs.jmedchem.1c01726 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine