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Compound Detail

CHEMBL4162282

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Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162282
Phase Preclinical
Structure Type MOL
InChI Key UEKPDDMOEDHDCS-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.46
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O4
MW 460.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.59

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.52 8.02 3.0 2
Plasmodium falciparum
CHEMBL364
 IC50 7.7 6.248 20.0 5
Histone deacetylase 1
CHEMBL325
 IC50 7.1 7.1 80.0 2
Plasmodium berghei
CHEMBL612653
 IC50 6.24 6.24 580.0 1
NFF
CHEMBL614198
 IC50 5.27 5.27 5380.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 3.0 nM 8.52 Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic su... 30118224
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antiplasmodial activity against multidrug-resistant asexual ring stage Plasmodiu... 30245402
Plasmodium falciparum IC50 = 29.0 nM 7.54 Antiplasmodial activity against drug-sensitive asexual ring stage Plasmodium fal... 30245402
Histone deacetylase 6 IC50 = 30.0 nM 7.52 Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... 30245402
Histone deacetylase 1 IC50 = 80.0 nM 7.1 Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic su... 30118224
Histone deacetylase 1 IC50 = 80.0 nM 7.1 Inhibition of recombinant full length human C-terminal His/FLAG tagged HDAC1 exp... 30245402
Plasmodium berghei IC50 = 580.0 nM 6.24 Antiplasmodial activity against exo-erythrocytic stage of GFP-Luc-fused Plasmodi... 30245402
Plasmodium falciparum IC50 = 3890.0 nM 5.41 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 30245402
Plasmodium falciparum IC50 = 4350.0 nM 5.36 Gametocytocidal activity against synchronized Plasmodium falciparum NF54 mature ... 30245402
NFF IC50 = 5380.0 nM 5.27 Cytotoxicity against human NFF cells 30245402
Unchecked IC50 = 5810.0 nM 5.24 Cytotoxicity against human HepG2A16 cells expressing GFP-fused CD81 after 48 hrs... 30245402
Plasmodium falciparum IC50 = 5900.0 nM 5.23 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 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 1 1
30118224 10.1021/acs.jmedchem.8b01013 Histone deacetylase 6 1
30118224 10.1021/acs.jmedchem.8b01013 Unchecked 1
30245402 10.1016/j.ejmech.2018.09.018 Histone deacetylase 6 1
30245402 10.1016/j.ejmech.2018.09.018 Histone deacetylase 1 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

Data from ChEMBL 36 via Core Engine