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Compound Detail

CHEMBL4080014

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Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080014
Phase Preclinical
Structure Type MOL
InChI Key MULLJXKFRXICHS-UHFFFAOYSA-N
11
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.65
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14FN3O2
MW 299.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.99

Activity Summary

IC50 18 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.1 8.75 0.8 5
Histone deacetylase 7
CHEMBL2716
 IC50 7.52 7.52 30.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.16 7.16 70.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.7 6.7 200.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.7 6.7 200.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 6.3 6.3 500.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.37 5.21 4320.0 4
Histone deacetylase 3
CHEMBL1829
 IC50 4.9 4.9 12500.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.89 4.89 12900.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.69 4.69 20300.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 4.69 4.69 20400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 0.8 nM 9.1 Inhibition of HDAC6 (unknown origin) 28453994
Histone deacetylase 6 IC50 = 0.81 nM 9.09 Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... 31414801
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of HADC6 (unknown origin) 31415174
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of HDAC6 (unknown origin) 30594678
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RH... 29133060
Histone deacetylase 7 IC50 = 30.0 nM 7.52 Inhibition of HDAC7 (unknown origin) 28453994
Histone deacetylase 9 IC50 = 70.0 nM 7.16 Inhibition of HDAC9 (unknown origin) 28453994
Histone deacetylase 5 IC50 = 200.0 nM 6.7 Inhibition of HDAC5 (unknown origin) 28453994
Histone deacetylase 8 IC50 = 200.0 nM 6.7 Inhibition of HDAC8 (unknown origin) 28453994
Histone deacetylase 4 IC50 = 500.0 nM 6.3 Inhibition of HDAC4 (unknown origin) 28453994
Histone deacetylase 1 IC50 = 4320.0 nM 5.37 Inhibition of HADC1 (unknown origin) 31415174
Histone deacetylase 1 IC50 = 4320.0 nM 5.37 Inhibition of human HDAC1 using p53 fluorogenic peptide (379 to 382 residues) RH... 29133060
Histone deacetylase 1 IC50 = 9000.0 nM 5.05 Inhibition of HDAC1 (unknown origin) 28453994
Histone deacetylase 1 IC50 = 8960.0 nM 5.05 Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 ... 31414801
Histone deacetylase 3 IC50 = 12500.0 nM 4.9 Inhibition of HDAC3 (unknown origin) 28453994
Histone deacetylase 11 IC50 = 12900.0 nM 4.89 Inhibition of HDAC11 (unknown origin) 28453994
Histone deacetylase 2 IC50 = 20300.0 nM 4.69 Inhibition of HDAC2 (unknown origin) 28453994
Polyamine deacetylase HDAC10 IC50 = 20400.0 nM 4.69 Inhibition of HDAC10 (unknown origin) 28453994

Literature References

PubMed DOI Target Context # Activities
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 11 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 1 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 6 1
29133060 10.1016/j.ejmech.2017.10.040 Unchecked 1
30594678 10.1016/j.ejmech.2018.12.039 Histone deacetylase 6 1
31414801 10.1021/acs.jmedchem.9b00946 Unchecked 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 6 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 1 1
31415174 10.1021/acs.jmedchem.9b00924 Histone deacetylase 6 1
31415174 10.1021/acs.jmedchem.9b00924 Histone deacetylase 1 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 1 1
28453994 10.1016/j.ejmech.2017.04.013 Polyamine deacetylase HDAC10 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 9 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 8 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 7 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 6 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 5 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 4 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 3 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 2 1

Data from ChEMBL 36 via Core Engine