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Compound Detail

CHEMBL5631614

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Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631614
Phase Preclinical
Structure Type MOL
InChI Key MUCCBEWLLGMTNZ-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

413.7
MW (Da)
3.32
ALogP
8
HBA
1
HBD
108.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8ClF4N7O
MW 413.72
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.84

Activity Summary

IC50 11 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 7.62 7.62 24.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 7.51 7.51 31.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.43 7.43 37.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 7.35 7.35 45.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.07 7.07 85.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.07 6.07 860.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.66 5.66 2200.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.44 5.44 3600.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.41 4.41 38800.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.35 4.35 45100.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.01 4.01 98700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 24.0 nM 7.62 Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as... 37633202
Histone deacetylase 7 IC50 = 31.0 nM 7.51 Inhibition of recombinant HDAC7 (unknown origin) using trifluoroacetyl lysine as... 37633202
Histone deacetylase 9 IC50 = 37.0 nM 7.43 Inhibition of recombinant HDAC9 (unknown origin) using trifluoroacetyl lysine as... 37633202
Histone deacetylase 5 IC50 = 45.0 nM 7.35 Inhibition of recombinant HDAC5 (unknown origin) using trifluoroacetyl lysine as... 37633202
Histone deacetylase 6 IC50 = 85.0 nM 7.07 Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate 37633202
Histone deacetylase 3 IC50 = 860.0 nM 6.07 Inhibition of recombinant HDAC3 (unknown origin) using RHKK-Ac-AMC as substrate 37633202
Polyamine deacetylase HDAC10 IC50 = 2200.0 nM 5.66 Inhibition of recombinant HDAC10 (unknown origin) using RHKK-Ac-AMC as substrate 37633202
Histone deacetylase 2 IC50 = 3600.0 nM 5.44 Inhibition of recombinant HDAC2 (unknown origin) using RHKK-Ac-AMC as substrate 37633202
Histone deacetylase 1 IC50 = 38800.0 nM 4.41 Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate 37633202
Histone deacetylase 8 IC50 = 45100.0 nM 4.35 Inhibition of recombinant HDAC8 (unknown origin) using RHK-Ac-K-Ac-AMC as substr... 37633202
Histone deacetylase 11 IC50 = 98700.0 nM 4.01 Inhibition of recombinant HDAC11 (unknown origin) using trifluoroacetyl lysine a... 37633202

Literature References

PubMed DOI Target Context # Activities
37633202 10.1016/j.ejmech.2023.115730 ADMET 5
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 6 4
37633202 10.1016/j.ejmech.2023.115730 LNCaP 2
37633202 10.1016/j.ejmech.2023.115730 No relevant target 2
37633202 10.1016/j.ejmech.2023.115730 PC-3 2
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 11 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 1
37633202 10.1016/j.ejmech.2023.115730 Polyamine deacetylase HDAC10 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 9 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 7 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 5 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 8 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 3 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 2 1
37633202 10.1016/j.ejmech.2023.115730 Unchecked 1
37633202 10.1016/j.ejmech.2023.115730 RWPE-1 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 4 1
37633202 10.1016/j.ejmech.2023.115730 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine