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Compound Detail

CHEMBL467792

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

Basic Information

ChEMBL ID CHEMBL467792
Phase Preclinical
Structure Type MOL
InChI Key VJBPYGRYDDJVLX-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.09
ALogP
7
HBA
4
HBD
142.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O6
MW 418.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.34

Activity Summary

IC50 11 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.5 7.5 31.6 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.94 6.94 115.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.2 6.2 628.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.16 6.16 690.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.76 5.76 1740.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.44 5.44 3650.0 1
HuP-T3
CHEMBL1075477
 IC50 5.0 5.0 10000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.92 4.92 12000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.71 16000.0 2
BXPC-3
CHEMBL614530
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 31.6 nM 7.5 Inhibition of HDAC6 after 17 hrs 18642892
Histone deacetylase 3 IC50 = 115.0 nM 6.94 Inhibition of HDAC3 after 17 hrs 18642892
Histone deacetylase 1 IC50 = 628.0 nM 6.2 Inhibition of HDAC1 after 17 hrs 18642892
Polyamine deacetylase HDAC10 IC50 = 690.0 nM 6.16 Inhibition of HDAC10 after 17 hrs 18642892
Histone deacetylase 2 IC50 = 1740.0 nM 5.76 Inhibition of HDAC2 after 17 hrs 18642892
Histone deacetylase 8 IC50 = 3650.0 nM 5.44 Inhibition of HDAC8 after 17 hrs 18642892
HuP-T3 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HupT3 cells after 72 hrs by MTT assay 18642892
MIA PaCa-2 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human MiaPaca2 cells after 72 hrs by MTT assa... 18642892
NON-PROTEIN TARGET IC50 = 16000.0 nM 4.8 Antiproliferative activity against human Panc04.03 cells after 72 hrs by MTT ass... 18642892
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 Antiproliferative activity against human SU.86.86 cells after 72 hrs by MTT assa... 18642892
BXPC-3 IC50 = 25000.0 nM 4.6 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