Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4749443

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(S(=O)(=O)Nc2ccccc2NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749443
Phase Preclinical
Structure Type MOL
InChI Key HPPZWGKNLWSQRW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.94
ALogP
6
HBA
4
HBD
122.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O4S
MW 502.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.92 7.8333 12.0 3
Histone deacetylase 1
CHEMBL325
 IC50 5.97 5.97 1070.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.83 5.83 1470.0 2
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.64 5.64 2270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 12.0 nM 7.92 Antiproliferative activity against human KB cells assessed as cell growth inhibi... 34101463
KB IC50 = 12.0 nM 7.92 Antiproliferative activity against vincristine-resistant human KB cells assessed... 34101463
KB IC50 = 22.0 nM 7.66 Antiproliferative activity against etoposide-resistant human KB cells assessed a... 34101463
Histone deacetylase 1 IC50 = 1070.0 nM 5.97 Inhibition of recombinant human full-length C-terminal FLAG-His tagged HDAC1 (1 ... 32171161
Histone deacetylase 1 IC50 = 1070.0 nM 5.97 Inhibition of HDAC1 (unknown origin) 34101463
Histone deacetylase 2 IC50 = 1470.0 nM 5.83 Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) ... 32171161
Histone deacetylase 2 IC50 = 1470.0 nM 5.83 Inhibition of HDAC2 (unknown origin) 34101463
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 2270.0 nM 5.64 Inhibition of human recombinant HDAC3/NCOR2 using RHKKAc-AMC as substrate measur... 32171161

Literature References

PubMed DOI Target Context # Activities
32171161 10.1016/j.ejmech.2020.112158 Unchecked 33
32171161 10.1016/j.ejmech.2020.112158 Tubulin 8
34101463 10.1021/acs.jmedchem.1c00100 KB 3
32171161 10.1016/j.ejmech.2020.112158 KB 1
32171161 10.1016/j.ejmech.2020.112158 Histone deacetylase 1 1
32171161 10.1016/j.ejmech.2020.112158 Histone deacetylase 2 1
32171161 10.1016/j.ejmech.2020.112158 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
32171161 10.1016/j.ejmech.2020.112158 Histone deacetylase 8 1
34101463 10.1021/acs.jmedchem.1c00100 Histone deacetylase 1 1
34101463 10.1021/acs.jmedchem.1c00100 Histone deacetylase 2 1

Data from ChEMBL 36 via Core Engine