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Compound Detail

CHEMBL324053

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Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324053
Phase Preclinical
Structure Type MOL
InChI Key RFLHBLWLFUFFDZ-UHFFFAOYSA-N
5
Targets
23
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
4.19
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O2
MW 339.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 23 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 6.42 6.31 378.7 6
Histone deacetylase 2
CHEMBL1937
 IC50 6.28 5.975 530.4 6
Histone deacetylase 1
CHEMBL325
 IC50 6.08 5.9983 827.6 6
MV4-11
CHEMBL613835
 IC50 5.14 5.14 7244.0 1
Histone deacetylase
CHEMBL2093865
 IC50 4.06 4.06 87000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.9 hr Mus musculus
T1/2 1.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 378.7 nM 6.42 Inhibition of HDAC3 (unknown origin) 35580726
Histone deacetylase 3 IC50 = 391.4 nM 6.41 Inhibition of HDAC3 (unknown origin) preincubated for 90 mins 35580726
Histone deacetylase 3 IC50 = 463.0 nM 6.33 Inhibition of HDAC3 (unknown origin) preincubated for 120 mins 35580726
Histone deacetylase 2 IC50 = 530.4 nM 6.28 Inhibition of HDAC2 (unknown origin) 35580726
Histone deacetylase 3 IC50 = 535.3 nM 6.27 Inhibition of HDAC3 (unknown origin) preincubated for 60 mins 35580726
Histone deacetylase 3 IC50 = 558.7 nM 6.25 Inhibition of HDAC3 (unknown origin) preincubated for 30 mins 35580726
Histone deacetylase 3 IC50 = 658.7 nM 6.18 Inhibition of HDAC3 (unknown origin) preincubated for 5 mins 35580726
Histone deacetylase 1 IC50 = 827.6 nM 6.08 Inhibition of HDAC1 (unknown origin) 35580726
Histone deacetylase 1 IC50 = 910.1 nM 6.04 Inhibition of HDAC1 (unknown origin) preincubated for 30 mins 35580726
Histone deacetylase 1 IC50 = 944.2 nM 6.03 Inhibition of HDAC1 (unknown origin) preincubated for 5 mins 35580726
Histone deacetylase 1 IC50 = 1066.0 nM 5.97 Inhibition of HDAC1 (unknown origin) preincubated for 120 mins 35580726
Histone deacetylase 1 IC50 = 1135.0 nM 5.95 Inhibition of HDAC1 (unknown origin) preincubated for 60 mins 35580726
Histone deacetylase 2 IC50 = 1156.0 nM 5.94 Inhibition of HDAC2 (unknown origin) preincubated for 5 mins 35580726
Histone deacetylase 2 IC50 = 1166.0 nM 5.93 Inhibition of HDAC2 (unknown origin) preincubated for 30 mins 35580726
Histone deacetylase 2 IC50 = 1170.0 nM 5.93 Inhibition of HDAC2 (unknown origin) preincubated for 60 mins 35580726
Histone deacetylase 1 IC50 = 1217.0 nM 5.92 Inhibition of HDAC1 (unknown origin) preincubated for 90 mins 35580726
Histone deacetylase 2 IC50 = 1272.0 nM 5.9 Inhibition of HDAC2 (unknown origin) preincubated for 120 mins 35580726
Histone deacetylase 2 IC50 = 1356.0 nM 5.87 Inhibition of HDAC2 (unknown origin) preincubated for 90 mins 35580726
MV4-11 IC50 = 7244.0 nM 5.14 Antiproliferative activity against human MV4-11 cells 35580726
Histone deacetylase IC50 = 87000.0 nM 4.06 Inhibition of HDAC in human HeLa cell extract by fluorescence plate reader assay 16921367

Literature References

PubMed DOI Target Context # Activities
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 1 8
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 2 8
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 3 8
16921367 10.1038/nchembio815 Lymphocyte 5
16921367 10.1038/nchembio815 GM15850 3
16921367 10.1038/nchembio815 ADMET 3
37276138 10.1021/acs.jmedchem.3c00226 ADMET 2
15715470 10.1021/jm049207j Histone deacetylase 2
16921367 10.1038/nchembio815 Histone deacetylase 2
14643318 10.1016/j.bmcl.2003.09.048 Histone deacetylase 2
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 4 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 1
35580726 10.1016/j.bmcl.2022.128797 MV4-11 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 11 1
35580726 10.1016/j.bmcl.2022.128797 Polyamine deacetylase HDAC10 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 9 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 8 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 7 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 6 1
35580726 10.1016/j.bmcl.2022.128797 Histone deacetylase 5 1

Data from ChEMBL 36 via Core Engine