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Compound Detail

CHEMBL4066076

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O=C(CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066076
Phase Preclinical
Structure Type MOL
InChI Key LEJKKVWLWQAKJA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.64
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.33
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 C21H31N3O4
MW 389.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1/2/3/6
CHEMBL3430896
 IC50 5.97 5.8925 1080.0 4
A2780
CHEMBL614004
 IC50 5.46 5.46 3460.0 1
CAL-27
CHEMBL1075408
 IC50 5.42 5.42 3800.0 1
A2780cisR
CHEMBL614023
 IC50 5.09 5.09 8210.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1/2/3/6 IC50 = 1080.0 nM 5.97 Inhibition of HDAC1/2/3/6 in human Cal27CisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 1130.0 nM 5.95 Inhibition of HDAC1/2/3/6 in human A2780cisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 1340.0 nM 5.87 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 = 1660.0 nM 5.78 Inhibition of HDAC1/2/3/6 in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
A2780 IC50 = 3460.0 nM 5.46 Cytotoxicity against human A2780 cells assessed as cell survival after 72 hrs by... 28574690
CAL-27 IC50 = 3800.0 nM 5.42 Cytotoxicity against human CAL27 cells assessed as cell survival after 72 hrs by... 28574690
A2780cisR IC50 = 8210.0 nM 5.09 Cytotoxicity against human A2780cisR cells assessed as cell survival after 72 hr... 28574690
Unchecked IC50 = 10300.0 nM 4.99 Cytotoxicity against human Cal27CisR cells assessed as cell survival after 72 hr... 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 Unchecked 1
28574690 10.1021/acs.jmedchem.7b00197 CAL-27 1

Data from ChEMBL 36 via Core Engine