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

CHEMBL4862556

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
CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862556
Phase Preclinical
Structure Type MOL
InChI Key JQARXIBZEVLFMI-RPBOFIJWSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

532.7
MW (Da)
5.72
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N4O4
MW 532.69
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.03

Activity Summary

IC50 6 meas. best 8.82
EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.82 8.82 1.5 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.49 8.49 3.2 2
Histone deacetylase 6
CHEMBL1865
 IC50 7.13 7.13 74.0 2
Unchecked
CHEMBL612545
 EC50 6.92 6.845 120.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1.52 nM 8.82 Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells inc... 34413939
Histone deacetylase 2 IC50 = 3.2 nM 8.49 Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubat... 34413939
Histone deacetylase 2 IC50 = 3.2 nM 8.49 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Histone deacetylase 6 IC50 = 74.0 nM 7.13 Inhibition of human HDAC6 incubated for 30 mins by Fluor De Lys assay 34413939
Histone deacetylase 6 IC50 = 74.0 nM 7.13 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Unchecked EC50 = 120.0 nM 6.92 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 170.0 nM 6.77 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Histone deacetylase 8 IC50 = 17000.0 nM 4.77 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924

Literature References

PubMed DOI Target Context # Activities
33797924 10.1021/acs.jmedchem.0c02150 Unchecked 2
34413939 10.1021/acsmedchemlett.1c00336 Histone deacetylase 1 1
34413939 10.1021/acsmedchemlett.1c00336 Histone deacetylase 2 1
34413939 10.1021/acsmedchemlett.1c00336 Histone deacetylase 3 1
34413939 10.1021/acsmedchemlett.1c00336 Histone deacetylase 6 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 1 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 2 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 3 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 6 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 8 1
33797924 10.1021/acs.jmedchem.0c02150 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine