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Compound Detail

CHEMBL4470373

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O=C(NO)c1cc(F)c(Cn2nnc(-c3ncccn3)n2)c(F)c1

Basic Information

ChEMBL ID CHEMBL4470373
Phase Preclinical
Structure Type MOL
InChI Key IAJVLFQKWJCAML-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
0.58
ALogP
8
HBA
2
HBD
118.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9F2N7O2
MW 333.26
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.03

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
IC50 8.3 8.3 5.0 2
Histone deacetylase 9
CHEMBL4145
IC50 6.32 6.32 480.0 1
Histone deacetylase 8
CHEMBL3192
IC50 6.3 6.3 504.0 1
Histone deacetylase 4
CHEMBL3524
IC50 6.25 6.25 562.0 1
Histone deacetylase 7
CHEMBL2716
IC50 6.14 6.14 727.0 1
Histone deacetylase 5
CHEMBL2563
IC50 5.55 5.55 2788.0 1
Histone deacetylase 11
CHEMBL3310
IC50 5.51 5.51 3071.0 1
Histone deacetylase 1
CHEMBL325
IC50 5.4 5.4 3960.0 1
Histone deacetylase 3
CHEMBL1829
IC50 5.29 5.29 5179.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
IC50 5.04 5.04 9078.0 1
Histone deacetylase 2
CHEMBL1937
IC50 4.76 4.76 17196.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... 31710483
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expresse... 34795871
Histone deacetylase 9 IC50 = 480.0 nM 6.32 Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residue... 34795871
Histone deacetylase 8 IC50 = 504.0 nM 6.3 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 34795871
Histone deacetylase 4 IC50 = 562.0 nM 6.25 Inhibition of recombinant human N-terminal GST-tagged and C-terminal His-tagged ... 34795871
Histone deacetylase 7 IC50 = 727.0 nM 6.14 Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues... 34795871
Histone deacetylase 5 IC50 = 2788.0 nM 5.55 Inhibition of recombinant human ful length N-terminal GST-tagged HDAC5 expressed... 34795871
Histone deacetylase 11 IC50 = 3071.0 nM 5.51 Inhibition of recombinant human N-terminal His-tagged HDAC11 expressed in baculo... 34795871
Histone deacetylase 1 IC50 = 3960.0 nM 5.4 Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 ins... 34795871
Histone deacetylase 3 IC50 = 5179.0 nM 5.29 Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) ... 34795871
Polyamine deacetylase HDAC10 IC50 = 9078.0 nM 5.04 Inhibition of recombinant human N-terminal FLAG-tagged HDAC10 (1 to 613 residues... 34795871
Histone deacetylase 2 IC50 = 17196.0 nM 4.76 Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to 488 residues) ... 34795871

Literature References

Data from ChEMBL 36 via Core Engine