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Compound Detail

CHEMBL446512

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Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446512
Phase Preclinical
Structure Type MOL
InChI Key LCEBFBMOFAYCLM-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
1.33
ALogP
6
HBA
4
HBD
130.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O4
MW 318.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.14 7.14 72.2 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.84 6.84 144.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.14 6.14 716.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.08 6.08 840.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.71 5.71 1940.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.46 5.46 3430.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.6 4.6 25000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.6 4.6 25000.0 1
HuP-T3
CHEMBL1075477
 IC50 4.43 4.43 37000.0 1
BXPC-3
CHEMBL614530
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 72.2 nM 7.14 Inhibition of HDAC6 after 17 hrs 18642892
Histone deacetylase 3 IC50 = 144.0 nM 6.84 Inhibition of HDAC3 after 17 hrs 18642892
Histone deacetylase 1 IC50 = 716.0 nM 6.14 Inhibition of HDAC1 after 17 hrs 18642892
Polyamine deacetylase HDAC10 IC50 = 840.0 nM 6.08 Inhibition of HDAC10 after 17 hrs 18642892
Histone deacetylase 2 IC50 = 1940.0 nM 5.71 Inhibition of HDAC2 after 17 hrs 18642892
Histone deacetylase 8 IC50 = 3430.0 nM 5.46 Inhibition of HDAC8 after 17 hrs 18642892
MIA PaCa-2 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human MiaPaca2 cells after 72 hrs by MTT assa... 18642892
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Antiproliferative activity against human SU.86.86 cells after 72 hrs by MTT assa... 18642892
HuP-T3 IC50 = 37000.0 nM 4.43 Antiproliferative activity against human HupT3 cells after 72 hrs by MTT assay 18642892
BXPC-3 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 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