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Compound Detail

CHEMBL4069631

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CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069631
Phase Preclinical
Structure Type MOL
InChI Key LLBWUNKGCADDKQ-UHFFFAOYSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.58
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O4
MW 440.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 15 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 8.19 8.19 6.5 1
Histone deacetylase 1
CHEMBL325
 IC50 7.6 7.6 25.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.18 7.18 66.0 1
Histone deacetylase 1/2/3/6
CHEMBL3430896
 IC50 6.57 6.4625 270.0 4
Histone deacetylase 6
CHEMBL1865
 IC50 6.55 6.55 281.0 1
CAL-27
CHEMBL1075408
 IC50 6.36 6.36 440.0 1
A2780
CHEMBL614004
 IC50 6.33 6.33 470.0 1
Unchecked
CHEMBL612545
 IC50 5.95 5.95 1130.0 1
A2780cisR
CHEMBL614023
 IC50 5.79 5.79 1620.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.56 5.56 2750.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.29 4.29 50815.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 6.5 nM 8.19 Inhibition of full length human recombinant C-terminal His-tagged HDAC3/NcoR2 ex... 28574690
Histone deacetylase 1 IC50 = 25.0 nM 7.6 Inhibition of C-terminal FLAG/His-tagged recombinant human HDAC1 expressed in ba... 28574690
Histone deacetylase 2 IC50 = 66.0 nM 7.18 Inhibition of full length human recombinant C-terminal FLAG-tagged HDAC2 express... 28574690
Histone deacetylase 1/2/3/6 IC50 = 270.0 nM 6.57 Inhibition of HDAC1/2/3/6 in human Cal27 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Histone deacetylase 6 IC50 = 281.0 nM 6.55 Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculov... 28574690
Histone deacetylase 1/2/3/6 IC50 = 320.0 nM 6.5 Inhibition of HDAC1/2/3/6 in human A2780cisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 350.0 nM 6.46 Inhibition of HDAC1/2/3/6 in human Cal27CisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
CAL-27 IC50 = 440.0 nM 6.36 Cytotoxicity against human CAL27 cells assessed as cell survival after 72 hrs by... 28574690
A2780 IC50 = 470.0 nM 6.33 Cytotoxicity against human A2780 cells assessed as cell survival after 72 hrs by... 28574690
Histone deacetylase 1/2/3/6 IC50 = 480.0 nM 6.32 Inhibition of HDAC1/2/3/6 in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Unchecked IC50 = 1130.0 nM 5.95 Cytotoxicity against human Cal27CisR cells assessed as cell survival after 72 hr... 28574690
A2780cisR IC50 = 1620.0 nM 5.79 Cytotoxicity against human A2780cisR cells assessed as cell survival after 72 hr... 28574690
Histone deacetylase 8 IC50 = 2750.0 nM 5.56 Inhibition of human recombinant HDAC8 expressed in Escherichia coli using Z-L-Ly... 28574690
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50815.94 nM 4.29 Inhibition of human ERG 28574690

Literature References

PubMed DOI Target Context # Activities
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 1/2/3/6 12
28574690 10.1021/acs.jmedchem.7b00197 ADMET 4
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 6 3
28574690 10.1021/acs.jmedchem.7b00197 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28574690 10.1021/acs.jmedchem.7b00197 CAL-27 2
28574690 10.1021/acs.jmedchem.7b00197 Unchecked 2
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 1/2/3 2
28574690 10.1021/acs.jmedchem.7b00197 A2780cisR 1
28574690 10.1021/acs.jmedchem.7b00197 A2780 1
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 1 1
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 2 1
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine