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

CHEMBL5281688

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)c1cn(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281688
Phase Preclinical
Structure Type MOL
InChI Key VDICYJQVOFOYHC-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
1.96
ALogP
6
HBA
2
HBD
100.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O3
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 6.0 6.0 1000.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.0 6.0 1000.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.0 6.0 1000.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.0 6.0 1000.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.0 6.0 1000.0 1
U-266
CHEMBL2366315
 IC50 5.92 5.92 1200.0 1
HL-60
CHEMBL383
 IC50 5.92 5.92 1200.0 1
MCF7
CHEMBL387
 IC50 5.92 5.92 1200.0 1
NCI-H929
CHEMBL4296391
 IC50 5.92 5.92 1200.0 1
U-937
CHEMBL612794
 IC50 5.92 5.92 1200.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 1000.0 nM 6.0 Inhibition of HDAC3 (unknown origin) 32791404
Histone deacetylase 1 IC50 = 1000.0 nM 6.0 Inhibition of HDAC1 (unknown origin) 32791404
Histone deacetylase 2 IC50 = 1000.0 nM 6.0 Inhibition of HDAC2 (unknown origin) 32791404
Histone deacetylase 6 IC50 = 1000.0 nM 6.0 Inhibition of HDAC6 (unknown origin) 32791404
Histone deacetylase 8 IC50 = 1000.0 nM 6.0 Inhibition of HDAC8 (unknown origin) 32791404
HL-60 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32791404
U-937 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 32791404
NCI-H929 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human NCI-H929 cells assessed as inhibition o... 32791404
U-266 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human U-266 cells assessed as inhibition of c... 32791404
SH-SY5Y IC50 = 1200.0 nM 5.92 Antiproliferative activity against human SH-SY5Y cells assessed as inhibition of... 32791404
MCF7 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 3 1
32791404 10.1016/j.ejmech.2020.112679 HL-60 1
32791404 10.1016/j.ejmech.2020.112679 U-937 1
32791404 10.1016/j.ejmech.2020.112679 NCI-H929 1
32791404 10.1016/j.ejmech.2020.112679 U-266 1
32791404 10.1016/j.ejmech.2020.112679 SH-SY5Y 1
32791404 10.1016/j.ejmech.2020.112679 MCF7 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 1 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 2 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 6 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine