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Compound Detail

CHEMBL468842

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

Basic Information

ChEMBL ID CHEMBL468842
Phase Preclinical
Structure Type MOL
InChI Key PWRZVDIYPZAGFT-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.49
ALogP
6
HBA
4
HBD
133.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O5
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

IC50 11 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.17 8.17 6.8 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.75 7.75 18.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.19 7.19 64.5 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.14 7.14 73.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.88 6.88 131.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.05 6.05 900.0 1
HuP-T3
CHEMBL1075477
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.7 1000.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.31 5.31 4900.0 1
BXPC-3
CHEMBL614530
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 6.81 nM 8.17 Inhibition of HDAC6 after 17 hrs 18642892
Histone deacetylase 3 IC50 = 18.0 nM 7.75 Inhibition of HDAC3 after 17 hrs 18642892
Histone deacetylase 1 IC50 = 64.5 nM 7.19 Inhibition of HDAC1 after 17 hrs 18642892
Polyamine deacetylase HDAC10 IC50 = 73.0 nM 7.14 Inhibition of HDAC10 after 17 hrs 18642892
Histone deacetylase 2 IC50 = 131.0 nM 6.88 Inhibition of HDAC2 after 17 hrs 18642892
MIA PaCa-2 IC50 = 900.0 nM 6.05 Antiproliferative activity against human MiaPaca2 cells after 72 hrs by MTT assa... 18642892
HuP-T3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HupT3 cells after 72 hrs by MTT assay 18642892
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SU.86.86 cells after 72 hrs by MTT assa... 18642892
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Panc04.03 cells after 72 hrs by MTT ass... 18642892
Histone deacetylase 8 IC50 = 4900.0 nM 5.31 Inhibition of HDAC8 after 17 hrs 18642892
BXPC-3 IC50 = 6000.0 nM 5.22 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