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Compound Detail

CHEMBL5429808

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FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)nc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429808
Phase Preclinical
Structure Type MOL
InChI Key ZTVLPDLCENUSAG-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
17
PK Parameters
18
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
2.17
ALogP
9
HBA
0
HBD
108.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10F2N8O
MW 356.30
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.24

Activity Summary

IC50 5 meas. best 9.0
EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 9.0 8.0725 1.0 4
Histone deacetylase 6
CHEMBL1865
 EC50 6.6 6.6 251.2 1
Histone deacetylase 6
CHEMBL2878
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7482.3 ng.hr.mL-1 Mus musculus
AUC 5344.5 ng.hr.mL-1 Rattus norvegicus
CL 3.0 mL.min-1.g-1 Homo sapiens
CL 0.0032 mL.min-1.kg-1 Rattus norvegicus
CL 0.0024 mL.min-1.kg-1 Mus musculus
F 110.0 % Mus musculus
F 100.0 % Rattus norvegicus
Fu 0.13 - Homo sapiens
Fu 0.38 - Rattus norvegicus
Fu 0.27 - Mus musculus
T1/2 7.3 hr Rattus norvegicus
T1/2 4.7 hr Mus musculus
T1/2 5.3 hr Mus musculus
T1/2 10.0 hr Rattus norvegicus
T1/2 7.68 hr -
T1/2 84.0 hr -
T1/2 13.68 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1.0 nM 9.0 Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant... 37797307
Histone deacetylase 6 IC50 = 1.0 nM 9.0 Inhibition of HDAC6 (unknown origin) incubated for 20 hrs 37797307
Histone deacetylase 6 IC50 = 27.0 nM 7.57 Inhibition of HDAC6 (unknown origin) incubated for 30 mins 37797307
Histone deacetylase 6 IC50 = 190.0 nM 6.72 Inhibition of human recombinant HDAC6 incubated for 30 mins by fluorimetry analy... 37797307
Histone deacetylase 6 EC50 = 251.19 nM 6.6 Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylat... 37797307
Histone deacetylase 6 IC50 = 1000.0 nM 6.0 Inhibition of HDAC6 in mouse LA-4 cells assessed as deacetylation of acetylated ... 37797307

Literature References

PubMed DOI Target Context # Activities
37797307 10.1021/acs.jmedchem.3c01269 ADMET 19
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 6 8
37797307 10.1021/acs.jmedchem.3c01269 No relevant target 4
37797307 10.1021/acs.jmedchem.3c01269 THP-1 2
37797307 10.1021/acs.jmedchem.3c01269 ETS domain-containing protein Elk-3 1
37797307 10.1021/acs.jmedchem.3c01269 GABA-A receptor; anion channel 1
37797307 10.1021/acs.jmedchem.3c01269 3',5'-cyclic-AMP phosphodiesterase 4D 1
37797307 10.1021/acs.jmedchem.3c01269 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 11 1
37797307 10.1021/acs.jmedchem.3c01269 Polyamine deacetylase HDAC10 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 9 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 7 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 5 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 4 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 8 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 3 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 2 1
37797307 10.1021/acs.jmedchem.3c01269 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine