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Compound Detail

CHEMBL4777296

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NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777296
Phase Preclinical
Structure Type MOL
InChI Key VTRGFHYHEAEHGS-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.07
ALogP
5
HBA
5
HBD
127.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O4
MW 386.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

IC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.4 9.4 0.4 1
Histone deacetylase 1
CHEMBL325
 IC50 6.93 6.93 117.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.75 6.75 176.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.45 6.45 352.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.3 6.3 498.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.83 5.83 1470.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.47 5.47 3420.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.2 5.2 6270.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.08 5.08 8250.0 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 1.95 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.4 nM 9.4 Inhibition of human HDAC6 expressed in HEK293/T17 cells using pre-incubated for ... 32815366
Histone deacetylase 1 IC50 = 117.0 nM 6.93 Inhibition of human HDAC1 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 2 IC50 = 176.0 nM 6.75 Inhibition of human HDAC2 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 3 IC50 = 352.0 nM 6.45 Inhibition of human HDAC3 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 8 IC50 = 498.0 nM 6.3 Inhibition of human HDAC8 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 7 IC50 = 1470.0 nM 5.83 Inhibition of human HDAC7 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 5 IC50 = 3420.0 nM 5.47 Inhibition of human HDAC5 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 9 IC50 = 6270.0 nM 5.2 Inhibition of human HDAC9 expressed in HEK293/T17 cells pre-incubated for 10 min... 32815366
Histone deacetylase 4 IC50 = 8250.0 nM 5.08 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 Mus musculus 17
32815366 10.1021/acs.jmedchem.0c00567 Unchecked 14
32815366 10.1021/acs.jmedchem.0c00567 Histone deacetylase 6 5
32815366 10.1021/acs.jmedchem.0c00567 ADMET 3
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