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Compound Detail

CHEMBL506834

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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506834
Phase Preclinical
Structure Type MOL
InChI Key YHRLBNOQGFVSSK-GGXWVIOLSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

1035.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C53H90N6O14
MW 1035.33

Activity Summary

IC50 5 meas. best 7.86
EC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase (HDAC1 and HDAC2)
CHEMBL2111429
 IC50 7.86 7.86 13.9 1
Histone deacetylase
CHEMBL5541
 IC50 7.54 7.54 29.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.11 7.11 78.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.03 7.03 94.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.0 6.0 994.0 1
DU-145
CHEMBL613508
 EC50 5.73 5.73 1880.0 1
SK-MES-1
CHEMBL614923
 EC50 5.63 5.63 2330.0 1
NCI-H69
CHEMBL614805
 EC50 5.46 5.46 3450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase (HDAC1 and HDAC2) IC50 = 13.9 nM 7.86 Inhibition of HDAC1/2 from human HeLa cells nuclear extract by cell free fluorim... 19093884
Histone deacetylase IC50 = 29.0 nM 7.54 Inhibition of recombinant Plasmodium falciparum HDAC1 using HDAC substrate-3 aft... 28241112
Histone deacetylase 6 IC50 = 78.0 nM 7.11 Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimet... 19093884
Plasmodium falciparum IC50 = 94.0 nM 7.03 Antimalarial activity against Plasmodium falciparum using Malstat reagent by par... 28241112
Histone deacetylase 8 IC50 = 994.0 nM 6.0 Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimet... 19093884
DU-145 EC50 = 1880.0 nM 5.73 Cytotoxicity against human DU145 cells after 72 hrs by trypan blue exclusion ass... 19093884
SK-MES-1 EC50 = 2330.0 nM 5.63 Cytotoxicity against human SKMES1 cells after 72 hrs by trypan blue exclusion as... 19093884
NCI-H69 EC50 = 3450.0 nM 5.46 Cytotoxicity against human NCI-H69 cells after 72 hrs by trypan blue exclusion a... 19093884

Literature References

PubMed DOI Target Context # Activities
19093884 10.1021/jm801128g Unchecked 2
28241112 10.1021/acs.jmedchem.6b01595 Unchecked 2
19093884 10.1021/jm801128g Histone deacetylase (HDAC1 and HDAC2) 1
19093884 10.1021/jm801128g Histone deacetylase 8 1
19093884 10.1021/jm801128g Histone deacetylase 6 1
19093884 10.1021/jm801128g SK-MES-1 1
19093884 10.1021/jm801128g NCI-H69 1
19093884 10.1021/jm801128g DU-145 1
19093884 10.1021/jm801128g ADMET 1
19093884 10.1021/jm801128g HMEC 1
28241112 10.1021/acs.jmedchem.6b01595 Plasmodium falciparum 1
28241112 10.1021/acs.jmedchem.6b01595 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine