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Compound Detail

CHEMBL4475116

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CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475116
Phase Preclinical
Structure Type MOL
InChI Key UODZPFZHXUXNPW-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.32
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O4
MW 383.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 12 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.32 8.32 4.8 2
Histone deacetylase 11
CHEMBL3310
 IC50 7.1 7.1 80.0 1
Kasumi 1
CHEMBL613988
 IC50 7.02 7.02 96.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.96 6.96 110.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.5 6.5 320.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.38 6.38 420.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.23 6.23 590.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.82 5.82 1520.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.28 5.28 5300.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.03 5.03 9400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 4.8 nM 8.32 Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... 30448419
Histone deacetylase 6 IC50 = 4.8 nM 8.32 Inhibition of HDAC6 (unknown origin) 34146703
Histone deacetylase 11 IC50 = 80.0 nM 7.1 Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues)... 30448419
Kasumi 1 IC50 = 96.0 nM 7.02 Antiproliferative activity against human Kasumi-1 cells after 72 hrs by resazuri... 30448419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 110.0 nM 6.96 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30448419
Polyamine deacetylase HDAC10 IC50 = 320.0 nM 6.5 Inhibition of human HDAC10 using RHKK-Ac as substrate by fluorimetric assay 30448419
Histone deacetylase 2 IC50 = 420.0 nM 6.38 Inhibition of recombinant full length C-terminal GST-tagged human HDAC2 (1 to 48... 30448419
Histone deacetylase 1 IC50 = 590.0 nM 6.23 Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 ... 30448419
Histone deacetylase 1 IC50 = 590.0 nM 6.23 Inhibition of HDAC1 (unknown origin) 34146703
Histone deacetylase 8 IC50 = 1520.0 nM 5.82 Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) ... 30448419
Histone deacetylase 5 IC50 = 5300.0 nM 5.28 Inhibition of recombinant C-terminal His-tagged human HDAC5 (656 to 1122 residue... 30448419
Histone deacetylase 7 IC50 = 9400.0 nM 5.03 Inhibition of recombinant N-terminal GST-tagged human HDAC7 (518 to 991 residues... 30448419

Literature References

PubMed DOI Target Context # Activities
30448419 10.1016/j.ejmech.2018.11.020 Unchecked 10
30448419 10.1016/j.ejmech.2018.11.020 ADMET 2
30448419 10.1016/j.ejmech.2018.11.020 Kasumi 1 2
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
34146703 10.1016/j.bmcl.2021.128207 Unchecked 1
34146703 10.1016/j.bmcl.2021.128207 Histone deacetylase 6 1
34146703 10.1016/j.bmcl.2021.128207 Histone deacetylase 1 1
30448419 10.1016/j.ejmech.2018.11.020 Danio rerio 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 1 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 2 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 4 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 5 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 6 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 7 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 8 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 9 1
30448419 10.1016/j.ejmech.2018.11.020 Polyamine deacetylase HDAC10 1
30448419 10.1016/j.ejmech.2018.11.020 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine