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Compound Detail

CHEMBL4459443

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COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459443
Phase Preclinical
Structure Type MOL
InChI Key YTEDLDZSZVMYSV-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
4.89
ALogP
6
HBA
3
HBD
113.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N4O4S
MW 528.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.26

Activity Summary

IC50 12 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJAB
CHEMBL613536
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 7.36 7.2933 43.9 3
KB
CHEMBL398
 IC50 7.31 7.31 49.0 1
MKN-45
CHEMBL614354
 IC50 7.2 7.2 63.0 1
A549
CHEMBL392
 IC50 7.1 7.1 79.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.66 6.66 221.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.5 6.5 314.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.18 6.18 662.0 1
Tubulin
CHEMBL2094134
 IC50 5.96 5.96 1100.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJAB IC50 = 40.0 nM 7.4 Growth inhibition of human BJAB cells after 48 hrs by SRB assay 30476825
Unchecked IC50 = 43.9 nM 7.36 Growth inhibition of human KB-S15 cells after 48 hrs by SRB assay 30476825
Unchecked IC50 = 46.6 nM 7.33 Growth inhibition of human KB-7d cells after 48 hrs by SRB assay 30476825
KB IC50 = 49.0 nM 7.31 Growth inhibition of human KB cells after 48 hrs by SRB assay 30476825
MKN-45 IC50 = 63.0 nM 7.2 Growth inhibition of human MKN45 cells after 48 hrs by SRB assay 30476825
Unchecked IC50 = 64.7 nM 7.19 Growth inhibition of human KB-VIN10 cells after 48 hrs by SRB assay 30476825
A549 IC50 = 79.0 nM 7.1 Growth inhibition of human A549 cells after 48 hrs by SRB assay 30476825
Histone deacetylase 1 IC50 = 221.0 nM 6.66 Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay 30476825
Histone deacetylase 6 IC50 = 314.0 nM 6.5 Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay 30476825
Histone deacetylase 2 IC50 = 662.0 nM 6.18 Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence assay 30476825
Tubulin IC50 = 1100.0 nM 5.96 Inhibition of bovine brain tubulin polymerization measured every 30 secs for 30 ... 30476825
Polyamine deacetylase HDAC10 IC50 = 10000.0 nM 5.0 Inhibition of human HDAC10 using RHKKAc as substrate by fluorescence assay 30476825

Literature References

PubMed DOI Target Context # Activities
30476825 10.1016/j.ejmech.2018.10.066 BJAB 7
30476825 10.1016/j.ejmech.2018.10.066 Unchecked 3
30476825 10.1016/j.ejmech.2018.10.066 Tubulin 3
30476825 10.1016/j.ejmech.2018.10.066 A549 2
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 6 2
30476825 10.1016/j.ejmech.2018.10.066 ADMET 2
30476825 10.1016/j.ejmech.2018.10.066 KB 1
30476825 10.1016/j.ejmech.2018.10.066 MKN-45 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 1 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 2 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 3 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 4 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 7 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 8 1
30476825 10.1016/j.ejmech.2018.10.066 Histone deacetylase 9 1
30476825 10.1016/j.ejmech.2018.10.066 Polyamine deacetylase HDAC10 1

Data from ChEMBL 36 via Core Engine