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

CHEMBL467793

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
Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467793
Phase Preclinical
Structure Type MOL
InChI Key LPYYNHVPYNFJMU-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.11
ALogP
6
HBA
4
HBD
130.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N4O4
MW 346.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 12 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.23 8.23 5.9 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.99 7.99 10.2 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.35 7.35 44.9 1
Histone deacetylase 1
CHEMBL325
 IC50 7.25 7.25 56.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.55 100.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.0 7.0 100.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.83 6.83 147.0 1
HuP-T3
CHEMBL1075477
 IC50 6.7 6.7 200.0 1
ADMET
CHEMBL612558
 IC50 6.4 6.4 400.0 1
BXPC-3
CHEMBL614530
 IC50 6.1 6.1 800.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.46 5.46 3458.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 5.86 nM 8.23 Inhibition of HDAC6 after 17 hrs 18642892
Histone deacetylase 3 IC50 = 10.2 nM 7.99 Inhibition of HDAC3 after 17 hrs 18642892
Polyamine deacetylase HDAC10 IC50 = 44.9 nM 7.35 Inhibition of HDAC10 after 17 hrs 18642892
Histone deacetylase 1 IC50 = 56.3 nM 7.25 Inhibition of HDAC1 after 17 hrs 18642892
MIA PaCa-2 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MiaPaca2 cells after 72 hrs by MTT assa... 18642892
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antiproliferative activity against human Panc04.03 cells after 72 hrs by MTT ass... 18642892
Histone deacetylase 2 IC50 = 147.0 nM 6.83 Inhibition of HDAC2 after 17 hrs 18642892
HuP-T3 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HupT3 cells after 72 hrs by MTT assay 18642892
ADMET IC50 = 400.0 nM 6.4 Cytotoxicity against HPDE 6c7 cells after 72 hrs by MTT assay 18642892
BXPC-3 IC50 = 800.0 nM 6.1 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 18642892
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiproliferative activity against human SU.86.86 cells after 72 hrs by MTT assa... 18642892
Histone deacetylase 8 IC50 = 3458.0 nM 5.46 Inhibition of HDAC8 after 17 hrs 18642892

Literature References

PubMed DOI Target Context # Activities
18642892 10.1021/jm8002894 NON-PROTEIN TARGET 2
18642892 10.1021/jm8002894 Histone deacetylase 1 1
18642892 10.1021/jm8002894 Histone deacetylase 2 1
18642892 10.1021/jm8002894 Histone deacetylase 3 1
18642892 10.1021/jm8002894 Histone deacetylase 8 1
18642892 10.1021/jm8002894 Histone deacetylase 6 1
18642892 10.1021/jm8002894 Polyamine deacetylase HDAC10 1
18642892 10.1021/jm8002894 BXPC-3 1
18642892 10.1021/jm8002894 HuP-T3 1
18642892 10.1021/jm8002894 MIA PaCa-2 1
18642892 10.1021/jm8002894 HMEC 1
18642892 10.1021/jm8002894 ADMET 1

Data from ChEMBL 36 via Core Engine