Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4088198

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088198
Phase Preclinical
Structure Type MOL
InChI Key GCJBTOCOMKNVDD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.18
ALogP
5
HBA
3
HBD
102.0
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 C21H34N4O4
MW 406.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.99 5.99 1030.0 1
Histone deacetylase 1/2/3/6
CHEMBL3430896
 IC50 5.75 5.6875 1780.0 4
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2180.0 1
CAL-27
CHEMBL1075408
 IC50 5.39 5.39 4040.0 1
A2780cisR
CHEMBL614023
 IC50 5.29 5.29 5180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1030.0 nM 5.99 Cytotoxicity against human A2780 cells assessed as cell survival after 72 hrs by... 28574690
Histone deacetylase 1/2/3/6 IC50 = 1780.0 nM 5.75 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 = 1970.0 nM 5.71 Inhibition of HDAC1/2/3/6 in human Cal27CisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 2060.0 nM 5.69 Inhibition of HDAC1/2/3/6 in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Unchecked IC50 = 2180.0 nM 5.66 Cytotoxicity against human Cal27CisR cells assessed as cell survival after 72 hr... 28574690
Histone deacetylase 1/2/3/6 IC50 = 2490.0 nM 5.6 Inhibition of HDAC1/2/3/6 in human A2780cisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
CAL-27 IC50 = 4040.0 nM 5.39 Cytotoxicity against human CAL27 cells assessed as cell survival after 72 hrs by... 28574690
A2780cisR IC50 = 5180.0 nM 5.29 Cytotoxicity against human A2780cisR 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