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Compound Detail

CHEMBL5187433

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CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187433
Phase Preclinical
Structure Type MOL
InChI Key GBIQEYYBFBGNOZ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
2.97
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN4O4
MW 478.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.70

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.0 6.865 10.0 2
Histone deacetylase 1
CHEMBL325
 IC50 7.89 7.89 13.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.85 7.85 14.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 7.68 7.68 21.0 1
HL-60
CHEMBL383
 IC50 6.66 6.66 218.0 1
Jurkat
CHEMBL397
 IC50 6.54 6.54 285.0 1
HAL-01
CHEMBL2366142
 IC50 6.43 6.43 375.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.73 5.73 1880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 10.0 nM 8.0 Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... 36351184
Histone deacetylase 1 IC50 = 13.0 nM 7.89 Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid... 36351184
Histone deacetylase 2 IC50 = 14.0 nM 7.85 Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 (1 to 488 residues)... 36351184
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 21.0 nM 7.68 Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/... 36351184
HL-60 IC50 = 218.0 nM 6.66 Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth mea... 36351184
Jurkat IC50 = 285.0 nM 6.54 Cytotoxicity against human Jurkat cells assessed as inhibition of cell growth me... 36351184
HAL-01 IC50 = 375.0 nM 6.43 Cytotoxicity against human HAL-01 cells assessed as inhibition of cell growth me... 36351184
Histone deacetylase 6 IC50 = 1880.0 nM 5.73 Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... 36351184
Histone deacetylase 4 IC50 = 1880.0 nM 5.73 Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC... 36351184

Literature References

PubMed DOI Target Context # Activities
36351184 10.1021/acs.jmedchem.2c01418 Unchecked 4
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 6 3
36351184 10.1021/acs.jmedchem.2c01418 HL-60 3
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 3
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 2 2
36351184 10.1021/acs.jmedchem.2c01418 HAL-01 2
36351184 10.1021/acs.jmedchem.2c01418 Jurkat 2
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 1 1
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 4 1
36351184 10.1021/acs.jmedchem.2c01418 MOLM-13 1

Data from ChEMBL 36 via Core Engine