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Compound Detail

CHEMBL3692689

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C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3692689
Phase Preclinical
Structure Type MOL
InChI Key RESDVUQVZOJNSO-CQSZACIVSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
4.01
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N4O2
MW 418.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

IC50 8 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 10.1 9.585 0.1 2
Histone deacetylase 9
CHEMBL4145
 IC50 9.05 9.05 0.9 1
Histone deacetylase 7
CHEMBL2716
 IC50 9.0 9.0 1.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 IC50 7.34 7.34 46.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.64 5.64 2300.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 0.08 nM 10.1 Inhibition of recombinant human HDAC4 using fluorogenic substrate by fluorescenc... 34875522
Histone deacetylase 4 IC50 = 0.85 nM 9.07 Inhibition Assay: Human recombinant HDAC4 was expressed in full length form (aa ... -
Histone deacetylase 9 IC50 = 0.9 nM 9.05 Inhibition of recombinant human HDAC9 using fluorogenic substrate by fluorescenc... 34875522
Histone deacetylase 7 IC50 = 1.0 nM 9.0 Inhibition of recombinant human HDAC7 using fluorogenic substrate by fluorescenc... 34875522
Histone deacetylase 5 IC50 = 1.2 nM 8.92 Inhibition of recombinant human HDAC5 using fluorogenic substrate by fluorescenc... 34875522
Unchecked IC50 = 46.0 nM 7.34 Inhibition of HDAC class 2a in human HT-29 cells using Boc-Lys-TFA as substrate ... 34875522
Histone deacetylase 6 IC50 = 2300.0 nM 5.64 Inhibition Assay: A similar assay procedure as described in Test 2 was used for ... -
Histone deacetylase 1 IC50 = 2900.0 nM 5.54 Inhibition Assay: A similar assay procedure as described in Test 2 was used for ... -

Literature References

PubMed DOI Target Context # Activities
34875522 10.1016/j.ejmech.2021.114011 Unchecked 2
34875522 10.1016/j.ejmech.2021.114011 Class 1 histone deacetylase 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 4 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 5 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 7 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 9 1
34875522 10.1016/j.ejmech.2021.114011 Polyamine deacetylase HDAC10 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 11 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 1 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 2 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 3 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 6 1
34875522 10.1016/j.ejmech.2021.114011 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine