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Compound Detail

CHEMBL4759584

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CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759584
Phase Preclinical
Structure Type MOL
InChI Key GESBEDAZDXKNGG-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.10
ALogP
4
HBA
4
HBD
107.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O3
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.05 9.05 0.9 1
Histone deacetylase 1
CHEMBL325
 IC50 7.1 7.1 80.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.55 6.55 281.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.35 6.35 443.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.21 6.21 614.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.05 5.05 9000.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.0 5.0 10100.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.76 4.76 17300.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.64 4.64 23100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -
T1/2 5.0 hr -
T1/2 5.0 hr Homo sapiens
T1/2 2.883 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.9 nM 9.05 Inhibition of human HDAC6 expressed in HEK293/T17 cells using pre-incubated for ... 32815366
Histone deacetylase 1 IC50 = 80.0 nM 7.1 Inhibition of human HDAC1 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 2 IC50 = 281.0 nM 6.55 Inhibition of human HDAC2 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 3 IC50 = 443.0 nM 6.35 Inhibition of human HDAC3 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 8 IC50 = 614.0 nM 6.21 Inhibition of human HDAC8 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 7 IC50 = 9000.0 nM 5.05 Inhibition of human HDAC7 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 5 IC50 = 10100.0 nM 5.0 Inhibition of human HDAC5 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 9 IC50 = 17300.0 nM 4.76 Inhibition of human HDAC9 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 4 IC50 = 23100.0 nM 4.64 Inhibition of human HDAC4 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366

Literature References

PubMed DOI Target Context # Activities
32815366 10.1021/acs.jmedchem.0c00567 Unchecked 12
32815366 10.1021/acs.jmedchem.0c00567 ADMET 3
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 6 2
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 1 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 2 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 3 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 4 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 5 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 7 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 8 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 9 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 11 1
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine