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Compound Detail

CHEMBL5087431

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CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087431
Phase Preclinical
Structure Type MOL
InChI Key DOCUUNQBCZHNKR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.48
ALogP
4
HBA
3
HBD
70.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O2S
MW 367.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 9.26 9.26 0.6 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 9.26 9.26 0.6 1
Histone deacetylase 1
CHEMBL325
 IC50 8.42 8.42 3.8 2
Histone deacetylase 2
CHEMBL1937
 IC50 7.77 7.77 16.9 2
MV4-11
CHEMBL613835
 IC50 7.35 7.35 44.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 0.55 nM 9.26 Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incuba... 34942071
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 0.55 nM 9.26 Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal G... 38224650
Histone deacetylase 1 IC50 = 3.79 nM 8.42 Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incuba... 34942071
Histone deacetylase 1 IC50 = 3.79 nM 8.42 Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant ... 38224650
Histone deacetylase 2 IC50 = 16.92 nM 7.77 Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incuba... 34942071
Histone deacetylase 2 IC50 = 16.9 nM 7.77 Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to ... 38224650
MV4-11 IC50 = 44.64 nM 7.35 Antiproliferative activity against human MV4-11 AML cells assessed as cell viabi... 34942071
MV4-11 IC50 = 44.6 nM 7.35 Antiproliferative activity against human MV4-11 cells harboring wild type p53 as... 38224650

Literature References

PubMed DOI Target Context # Activities
34942071 10.1021/acs.jmedchem.1c01472 Histone deacetylase 6 1
34942071 10.1021/acs.jmedchem.1c01472 Histone deacetylase 1 1
34942071 10.1021/acs.jmedchem.1c01472 Histone deacetylase 3 1
34942071 10.1021/acs.jmedchem.1c01472 Histone deacetylase 2 1
34942071 10.1021/acs.jmedchem.1c01472 MV4-11 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 1 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 2 1
38224650 10.1016/j.ejmech.2024.116127 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
38224650 10.1016/j.ejmech.2024.116127 Nicotinamide phosphoribosyltransferase 1
38224650 10.1016/j.ejmech.2024.116127 MV4-11 1

Data from ChEMBL 36 via Core Engine