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Compound Detail

CHEMBL213934

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CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213934
Phase Preclinical
Structure Type MOL
InChI Key IKSFNOMXHPMYIQ-AWEZNQCLSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.43
ALogP
4
HBA
3
HBD
67.4
PSA (Ų)
0.47
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 C17H32N2O3S
MW 344.52
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.44

Activity Summary

IC50 14 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.54 6.92 29.0 3
Histone deacetylase 6
CHEMBL2878
 IC50 7.54 7.54 29.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.99 5.99 1030.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.92 5.8667 1210.0 3
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.28 5.28 5210.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.82 4.76 15200.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 4.51 4.51 30700.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 29.0 nM 7.54 Inhibition of HDAC6 16884291
Histone deacetylase 6 IC50 = 29.0 nM 7.54 Inhibition of mouse recombinant HDAC6 expressed in 293 cells 17929798
Histone deacetylase 6 IC50 = 54.0 nM 7.27 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate by fluo... 20947351
Histone deacetylase 4 IC50 = 1030.0 nM 5.99 Inhibition of HDAC4 16884291
Histone deacetylase 4 IC50 = 1030.0 nM 5.99 Inhibition of human recombinant HDAC4 expressed in 293 cells 17929798
Histone deacetylase 6 IC50 = 1120.0 nM 5.95 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 1 IC50 = 1210.0 nM 5.92 Inhibition of HDAC1 16884291
Histone deacetylase 1 IC50 = 1210.0 nM 5.92 Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells 17929798
Histone deacetylase 1 IC50 = 1731.0 nM 5.76 Inhibition of recombinant human HDAC1 using Cbz-Lys(TFAc)-AMC as substrate by fl... 20947351
Polyamine deacetylase HDAC10 IC50 = 5210.0 nM 5.28 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Plasmodium falciparum IC50 = 15200.0 nM 4.82 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 18212103
Plasmodium falciparum IC50 = 19900.0 nM 4.7 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in... 18212103
Histone deacetylase 11 IC50 = 30700.0 nM 4.51 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 8 IC50 = 44000.0 nM 4.36 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084

Literature References

PubMed DOI Target Context # Activities
20947351 10.1016/j.bmcl.2010.09.100 Histone deacetylase 6 3
16884291 10.1021/jm060554y Unchecked 2
17929798 10.1021/jm7009217 Unchecked 2
18212103 10.1128/aac.00757-07 Plasmodium falciparum 2
18212103 10.1128/aac.00757-07 Unchecked 2
20947351 10.1016/j.bmcl.2010.09.100 Histone deacetylase 1 2
25233084 10.1021/jm5008209 Histone deacetylase 8 1
25233084 10.1021/jm5008209 Histone deacetylase 6 1
25233084 10.1021/jm5008209 Histone deacetylase 3 1
25233084 10.1021/jm5008209 Histone deacetylase 2 1
25233084 10.1021/jm5008209 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
20947351 10.1016/j.bmcl.2010.09.100 Unchecked 1
18212103 10.1128/aac.00757-07 ADMET 1
17929798 10.1021/jm7009217 Histone deacetylase 6 1
17929798 10.1021/jm7009217 Histone deacetylase 4 1
17929798 10.1021/jm7009217 Histone deacetylase 1 1
16884291 10.1021/jm060554y Histone deacetylase 1 1
16884291 10.1021/jm060554y Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine