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Compound Detail

CHEMBL4173361

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Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173361
Phase Preclinical
Structure Type MOL
InChI Key PEXKZGDNGWXGSQ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.51
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4
MW 437.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.96 7.68 11.0 2
Plasmodium falciparum
CHEMBL364
 IC50 7.68 6.064 21.0 5
Histone deacetylase 1
CHEMBL325
 IC50 6.6 6.585 249.0 2
Plasmodium berghei
CHEMBL612653
 IC50 5.74 5.74 1840.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 11.0 nM 7.96 Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic su... 30118224
Plasmodium falciparum IC50 = 21.0 nM 7.68 Antiplasmodial activity against drug-sensitive asexual ring stage Plasmodium fal... 30245402
Plasmodium falciparum IC50 = 33.0 nM 7.48 Antiplasmodial activity against multidrug-resistant asexual ring stage Plasmodiu... 30245402
Histone deacetylase 6 IC50 = 40.0 nM 7.4 Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... 36351184
Histone deacetylase 1 IC50 = 249.0 nM 6.6 Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid... 36351184
Histone deacetylase 1 IC50 = 270.0 nM 6.57 Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic su... 30118224
Plasmodium berghei IC50 = 1840.0 nM 5.74 Antiplasmodial activity against exo-erythrocytic stage of GFP-Luc-fused Plasmodi... 30245402
Plasmodium falciparum IC50 = 5250.0 nM 5.28 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
Plasmodium falciparum IC50 = 8370.0 nM 5.08 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
Plasmodium falciparum IC50 = 15700.0 nM 4.8 Gametocytocidal activity against synchronized Plasmodium falciparum NF54 mature ... 30245402
Unchecked IC50 = 21150.0 nM 4.67 Cytotoxicity against human HepG2A16 cells expressing GFP-fused CD81 after 48 hrs... 30245402

Literature References

PubMed DOI Target Context # Activities
30245402 10.1016/j.ejmech.2018.09.018 Unchecked 7
30245402 10.1016/j.ejmech.2018.09.018 Plasmodium falciparum 5
30118224 10.1021/acs.jmedchem.8b01013 Histone deacetylase 6 1
30118224 10.1021/acs.jmedchem.8b01013 Histone deacetylase 1 1
30118224 10.1021/acs.jmedchem.8b01013 Unchecked 1
30245402 10.1016/j.ejmech.2018.09.018 NFF 1
30245402 10.1016/j.ejmech.2018.09.018 Histone deacetylase 1
30245402 10.1016/j.ejmech.2018.09.018 Plasmodium berghei 1
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 1 1
36351184 10.1021/acs.jmedchem.2c01418 Histone deacetylase 6 1
36351184 10.1021/acs.jmedchem.2c01418 Unchecked 1

Data from ChEMBL 36 via Core Engine