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Compound Detail

CHEMBL3828396

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Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828396
Phase Preclinical
Structure Type MOL
InChI Key ZFCDNONWGMYBHA-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.44
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FN2O2
MW 314.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 7.54
Ki 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.54 7.42 29.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 7.3 7.255 50.0 2
Histone deacetylase 1
CHEMBL325
 Ki 7.08 7.08 84.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.96 5.74 1090.0 2
Histone deacetylase 3
CHEMBL1829
 Ki 5.68 5.68 2080.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 86.0 /hr Mus musculus
AUC 42.0 /hr Mus musculus
T1/2 0.3333 hr Homo sapiens
T1/2 2.383 hr Homo sapiens
T1/2 4.283 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 29.0 nM 7.54 Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human... 27377864
Histone deacetylase 1 IC50 = 50.0 nM 7.3 Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC1: The following... -
Histone deacetylase 2 IC50 = 50.0 nM 7.3 Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC2: The following... -
Histone deacetylase 2 IC50 = 62.0 nM 7.21 Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpres... 27377864
Histone deacetylase 1 Ki = 84.0 nM 7.08 Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human... 27377864
Histone deacetylase 3 IC50 = 1090.0 nM 5.96 Inhibition full length human recombinant HDAC3 expressed in baculovirus using ca... 27377864
Histone deacetylase 3 Ki = 2080.0 nM 5.68 Inhibition full length human recombinant HDAC3 expressed in baculovirus using ca... 27377864
Histone deacetylase 3 IC50 = 3050.0 nM 5.52 Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC3: The following... -

Literature References

PubMed DOI Target Context # Activities
27377864 10.1016/j.bmc.2016.06.040 Histone deacetylase 1 5
27377864 10.1016/j.bmc.2016.06.040 Histone deacetylase 3 5
27377864 10.1016/j.bmc.2016.06.040 Histone deacetylase 2 4
27377864 10.1016/j.bmc.2016.06.040 Mus musculus 4
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 1 3
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 2 3
27377864 10.1016/j.bmc.2016.06.040 Histone deacetylase 1/2 2
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2
27377864 10.1016/j.bmc.2016.06.040 Plasma 1
27377864 10.1016/j.bmc.2016.06.040 ADMET 1
27377864 10.1016/j.bmc.2016.06.040 Unchecked 1

Data from ChEMBL 36 via Core Engine