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

CHEMBL4578278

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
O=C(NO)c1ccc(Cn2cc(CN3CCCC3)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578278
Phase Preclinical
Structure Type MOL
InChI Key MMKIXMJBZVVFRQ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.40
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.4 8.4 4.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.8 6.8 158.5 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.5 6.5 316.2 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.4 6.4 398.1 1
Histone deacetylase 1
CHEMBL325
 IC50 6.1 6.1 794.3 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 3.981 nM 8.4 Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1... 30964290
Polyamine deacetylase HDAC10 IC50 = 3.981 nM 8.4 Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ... 30964290
Histone deacetylase 6 IC50 = 158.49 nM 6.8 Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i... 30964290
Histone deacetylase 8 IC50 = 316.23 nM 6.5 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 30964290
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 398.11 nM 6.4 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30964290
Histone deacetylase 1 IC50 = 794.33 nM 6.1 Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDA... 30964290
Histone deacetylase 2 IC50 = 6309.57 nM 5.2 Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expresse... 30964290

Literature References

PubMed DOI Target Context # Activities
30964290 10.1021/acs.jmedchem.8b01936 Polyamine deacetylase HDAC10 3
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 6 2
30964290 10.1021/acs.jmedchem.8b01936 Unchecked 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 1 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 2 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine