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Compound Detail

CHEMBL3110016

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O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110016
Phase Preclinical
Structure Type MOL
InChI Key HTJUXGFUOHWOLU-KZNAEPCWSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.29
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16FN3O2
MW 349.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 5
CHEMBL2563
 IC50 7.3 7.3 50.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.0 6.6667 100.0 3
Histone deacetylase 7
CHEMBL2716
 IC50 6.66 6.66 220.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.43 6.43 370.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.28 5.28 5300.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.28 5.28 5300.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 36.0 mL.min-1.kg-1 Homo sapiens
CL 95.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 5 IC50 = 50.0 nM 7.3 Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 100.0 nM 7.0 Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 100.0 nM 7.0 Inhibition Assay: 5 μl of each solution of 1:20 diluted compound from above is t... -
Histone deacetylase 7 IC50 = 220.0 nM 6.66 Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 9 IC50 = 370.0 nM 6.43 Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 1000.0 nM 6.0 Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate in... 24261862
Histone deacetylase 8 IC50 = 5300.0 nM 5.28 Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate... 24261862
Histone deacetylase 6 IC50 = 5300.0 nM 5.28 Inhibition of human recombinant full length HDAC6 after 60 mins by fluorescence ... 24261862
Histone deacetylase 3 IC50 = 26000.0 nM 4.58 Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as subs... 24261862

Literature References

PubMed DOI Target Context # Activities
24261862 10.1021/jm4011884 Histone deacetylase 4 3
24261862 10.1021/jm4011884 Unchecked 1
24261862 10.1021/jm4011884 Liver microsome 1
24261862 10.1021/jm4011884 ADMET 1
24261862 10.1021/jm4011884 Histone deacetylase 8 1
24261862 10.1021/jm4011884 Histone deacetylase 6 1
24261862 10.1021/jm4011884 Histone deacetylase 3 1
24261862 10.1021/jm4011884 Histone deacetylase 9 1
24261862 10.1021/jm4011884 Histone deacetylase 7 1
24261862 10.1021/jm4011884 Histone deacetylase 5 1

Data from ChEMBL 36 via Core Engine