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Compound Detail

CHEMBL469274

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

Basic Information

ChEMBL ID CHEMBL469274
Phase Preclinical
Structure Type MOL
InChI Key TVNHLWWJVGGFQS-UHFFFAOYSA-N
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.87
ALogP
7
HBA
4
HBD
142.8
PSA (Ų)
0.25
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 C22H30N4O6
MW 446.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

IC50 14 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.59 7.795 2.6 2
Histone deacetylase
CHEMBL2093865
 IC50 8.24 8.24 5.8 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.94 7.94 11.4 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 7.55 7.55 28.2 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.62 6.62 238.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.16 6.16 700.0 1
HuP-T3
CHEMBL1075477
 IC50 6.1 6.1 800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 2
BXPC-3
CHEMBL614530
 IC50 6.0 6.0 1000.0 1
ADMET
CHEMBL612558
 IC50 5.82 5.82 1500.0 1
HMEC
CHEMBL614734
 IC50 5.16 5.16 7000.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.09 5.09 8104.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.6 nM 8.59 Inhibition of HDAC1 (unknown origin) 37875056
Histone deacetylase IC50 = 5.8 nM 8.24 Inhibition of HDAC (unknown origin) 37875056
Histone deacetylase 6 IC50 = 11.4 nM 7.94 Inhibition of HDAC6 (unknown origin) 37875056
Polyamine deacetylase HDAC10 IC50 = 28.2 nM 7.55 Inhibition of HDAC10 after 17 hrs 18642892
Histone deacetylase 1 IC50 = 100.0 nM 7.0 Inhibition of HDAC1 after 17 hrs 18642892
Histone deacetylase 2 IC50 = 238.0 nM 6.62 Inhibition of HDAC2 after 17 hrs 18642892
MIA PaCa-2 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MiaPaca2 cells after 72 hrs by MTT assa... 18642892
HuP-T3 IC50 = 800.0 nM 6.1 Antiproliferative activity against human HupT3 cells after 72 hrs by MTT assay 18642892
BXPC-3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 18642892
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiproliferative activity against human Panc04.03 cells after 72 hrs by MTT ass... 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
ADMET IC50 = 1500.0 nM 5.82 Cytotoxicity against HPDE 6c7 cells after 72 hrs by MTT assay 18642892
HMEC IC50 = 7000.0 nM 5.16 Cytotoxicity against HMEC after 72 hrs by MTT assay 18642892
Histone deacetylase 8 IC50 = 8104.0 nM 5.09 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
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 6 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine