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Compound Detail

CHEMBL3109983

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O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109983
Phase Preclinical
Structure Type MOL
InChI Key ILEGKQBIIBREPC-BRWVUGGUSA-N
7
Targets
9
Activities
1
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.21
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.62
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 C20H17F3N2O3
MW 390.36
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.17

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 5
CHEMBL2563
 IC50 8.05 8.05 9.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 7.52 7.1967 30.0 3
Histone deacetylase 7
CHEMBL2716
 IC50 7.22 7.22 60.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 7.1 7.1 80.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.82 5.82 1500.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 4.8 4.8 16000.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.33 mL.min-1.kg-1 Mus musculus
CL 40.0 mL.min-1.kg-1 Homo sapiens
CL 65.0 mL.min-1.kg-1 Mus musculus
F 62.0 % Mus musculus
T1/2 3.2 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 5 IC50 = 9.0 nM 8.05 Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 30.0 nM 7.52 Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 30.0 nM 7.52 Inhibition Assay: 5 μl of each solution of 1:20 diluted compound from above is t... -
Histone deacetylase 7 IC50 = 60.0 nM 7.22 Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 9 IC50 = 80.0 nM 7.1 Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 280.0 nM 6.55 Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate in... 24261862
Histone deacetylase 8 IC50 = 1500.0 nM 5.82 Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate... 24261862
Histone deacetylase 3 IC50 = 16000.0 nM 4.8 Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as subs... 24261862
Histone deacetylase 1 IC50 = 24000.0 nM 4.62 Inhibition of human recombinant full length HDAC1 using (Ac)Arg-Gly-Lys(Ac) as s... 24261862

Literature References

PubMed DOI Target Context # Activities
24261862 10.1021/jm4011884 Mus musculus 4
24261862 10.1021/jm4011884 Muscle 3
24261862 10.1021/jm4011884 Brain 3
24261862 10.1021/jm4011884 Plasma 3
24261862 10.1021/jm4011884 ADMET 3
24261862 10.1021/jm4011884 Histone deacetylase 4 3
24261862 10.1021/jm4011884 Nucleic Acid 2
24261862 10.1021/jm4011884 Liver microsome 1
24261862 10.1021/jm4011884 Histone deacetylase 2 1
24261862 10.1021/jm4011884 Histone deacetylase 1 1
24261862 10.1021/jm4011884 Histone deacetylase 8 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