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Compound Detail

CHEMBL4165724

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CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165724
Phase Preclinical
Structure Type MOL
InChI Key IGZQZELTOHAHNW-UHFFFAOYSA-N
7
Targets
26
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.59
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27FN2O2
MW 346.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

IC50 26 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 8.15 6.0167 7.1 3
Histone deacetylase 6
CHEMBL1865
 IC50 7.8 7.3029 16.0 7
Histone deacetylase 7
CHEMBL2716
 IC50 5.33 5.33 4700.0 3
Histone deacetylase 9
CHEMBL4145
 IC50 5.28 5.28 5200.0 3
Histone deacetylase 8
CHEMBL3192
 IC50 5.07 5.07 8500.0 4
Histone deacetylase 11
CHEMBL3310
 IC50 5.0 5.0 10000.0 3
Histone deacetylase 5
CHEMBL2563
 IC50 4.72 4.72 19000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 7.1 nM 8.15 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 6 IC50 = 16.0 nM 7.8 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 6 IC50 = 60.0 nM 7.22 Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic su... 30118224
Histone deacetylase 6 IC50 = 60.0 nM 7.22 Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate by fluore... 31414801
Histone deacetylase 6 IC50 = 60.0 nM 7.22 Inhibition of human HDAC6 33035922
Histone deacetylase 6 IC50 = 60.0 nM 7.22 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 6 IC50 = 60.0 nM 7.22 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 6 IC50 = 60.0 nM 7.22 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 7 IC50 = 4700.0 nM 5.33 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 7 IC50 = 4700.0 nM 5.33 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 7 IC50 = 4700.0 nM 5.33 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 9 IC50 = 5200.0 nM 5.28 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 9 IC50 = 5200.0 nM 5.28 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 9 IC50 = 5200.0 nM 5.28 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 8 IC50 = 8500.0 nM 5.07 Inhibition of human HDAC8 33035922
Histone deacetylase 8 IC50 = 8500.0 nM 5.07 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 8 IC50 = 8500.0 nM 5.07 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 8 IC50 = 8500.0 nM 5.07 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 11 IC50 = 10000.0 nM 5.0 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -
Histone deacetylase 11 IC50 = 10000.0 nM 5.0 IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ... -

Literature References

PubMed DOI Target Context # Activities
30118224 10.1021/acs.jmedchem.8b01013 Histone deacetylase 1 1
30118224 10.1021/acs.jmedchem.8b01013 Histone deacetylase 6 1
30118224 10.1021/acs.jmedchem.8b01013 Unchecked 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 1 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 6 1
31414801 10.1021/acs.jmedchem.9b00946 Unchecked 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 1 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 6 1
33035922 10.1016/j.ejmech.2020.112887 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine