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Compound Detail

CHEMBL4095934

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Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095934
Phase Preclinical
Structure Type MOL
InChI Key FMAYUVHWYXXHME-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
3.26
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35N3O4
MW 417.55
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

IC50 13 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.56 7.56 27.4 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 7.22 7.22 60.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.08 7.08 84.0 1
A2780
CHEMBL614004
 IC50 6.8 6.8 160.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.67 6.67 214.0 1
Histone deacetylase 1/2/3/6
CHEMBL3430896
 IC50 6.19 6.1075 640.0 4
CAL-27
CHEMBL1075408
 IC50 5.95 5.95 1130.0 1
Unchecked
CHEMBL612545
 IC50 5.94 5.94 1140.0 1
A2780cisR
CHEMBL614023
 IC50 5.42 5.42 3810.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 27.4 nM 7.56 Inhibition of C-terminal FLAG/His-tagged recombinant human HDAC1 expressed in ba... 28574690
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 60.0 nM 7.22 Inhibition of full length human recombinant C-terminal His-tagged HDAC3/NcoR2 ex... 28574690
Histone deacetylase 2 IC50 = 84.0 nM 7.08 Inhibition of full length human recombinant C-terminal FLAG-tagged HDAC2 express... 28574690
A2780 IC50 = 160.0 nM 6.8 Cytotoxicity against human A2780 cells assessed as cell survival after 72 hrs by... 28574690
Histone deacetylase 6 IC50 = 214.0 nM 6.67 Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculov... 28574690
Histone deacetylase 1/2/3/6 IC50 = 640.0 nM 6.19 Inhibition of HDAC1/2/3/6 in human Cal27CisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 710.0 nM 6.15 Inhibition of HDAC1/2/3/6 in human Cal27 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Histone deacetylase 1/2/3/6 IC50 = 880.0 nM 6.06 Inhibition of HDAC1/2/3/6 in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Histone deacetylase 1/2/3/6 IC50 = 930.0 nM 6.03 Inhibition of HDAC1/2/3/6 in human A2780cisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
CAL-27 IC50 = 1130.0 nM 5.95 Cytotoxicity against human CAL27 cells assessed as cell survival after 72 hrs by... 28574690
Unchecked IC50 = 1140.0 nM 5.94 Cytotoxicity against human Cal27CisR cells assessed as cell survival after 72 hr... 28574690
A2780cisR IC50 = 3810.0 nM 5.42 Cytotoxicity against human A2780cisR cells assessed as cell survival after 72 hr... 28574690
Histone deacetylase 8 IC50 = 7400.0 nM 5.13 Inhibition of human recombinant HDAC8 expressed in Escherichia coli using Z-L-Ly... 28574690

Literature References

PubMed DOI Target Context # Activities
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 1/2/3/6 4
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 6 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
28574690 10.1021/acs.jmedchem.7b00197 Unchecked 1
28574690 10.1021/acs.jmedchem.7b00197 CAL-27 1

Data from ChEMBL 36 via Core Engine