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Compound Detail

CHEMBL4283683

DOMATINOSTAT
🧪 Phase II
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🧪 Phase II
Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283683
Name DOMATINOSTAT
Phase Phase II
Structure Type MOL
InChI Key PRXXYMVLYKJITB-IZZDOVSWSA-N

Known Names

4sc-202 Domatinostat Hdac inhibitor 4sc-202
9
Targets
39
Activities
1
Assay Types
0
PK Parameters
20
Publications
3
Known Names
3
Indications

Molecular Properties

447.5
MW (Da)
3.36
ALogP
7
HBA
2
HBD
112.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -stat

Extended Properties

Molecular Formula C23H21N5O3S
MW 447.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.37

Indications

Carcinoma, Merkel Cell Neoplasms Melanoma

Activity Summary

IC50 39 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.8 6.405 0.2 8
A549
CHEMBL392
 IC50 8.11 8.11 7.8 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.89 6.4522 130.0 9
D283 Med
CHEMBL614476
 IC50 6.82 6.82 150.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.43 6.0725 370.0 8
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.22 6.1771 600.0 7
Histone deacetylase 11
CHEMBL3310
 IC50 5.01 5.01 9700.0 2
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 4.68 4.68 21000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.16 nM 9.8 Inhibition of HDAC1 (unknown origin) 32163814
A549 IC50 = 7.8 nM 8.11 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 37487305
Histone deacetylase 3 IC50 = 130.0 nM 6.89 Inhibition of HDAC3 (unknown origin) 30179749
Histone deacetylase 3 IC50 = 130.0 nM 6.89 Inhibition of HDAC3 (unknown origin) 32163814
Histone deacetylase 3 IC50 = 130.0 nM 6.89 Inhibition of HDAC3 (unknown origin) 37487305
D283 Med IC50 = 150.0 nM 6.82 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 37989059
Histone deacetylase 2 IC50 = 370.0 nM 6.43 Inhibition of HDAC2 (unknown origin) 32163814
Histone deacetylase 2 IC50 = 370.0 nM 6.43 Inhibition of HDAC2 (unknown origin) 37487305
Histone deacetylase 3 IC50 = 570.0 nM 6.24 Inhibition of HDAC3 (unknown origin) 33714914
Histone deacetylase 3 IC50 = 570.0 nM 6.24 Inhibition of HDAC3 (unknown origin) 34107385
Histone deacetylase 3 IC50 = 570.0 nM 6.24 Inhibition of human recombinant HDAC3 incubated for 60 mins by fluorescence base... 38401457
Histone deacetylase 3 IC50 = 570.0 nM 6.24 Inhibition of HDAC3 (unknown origin) 38043489
Lysine-specific histone demethylase 1A IC50 = 600.0 nM 6.22 Inhibition of human LSD1 by luminescence assay 38214982
Histone deacetylase 3 IC50 = 600.0 nM 6.22 Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect c... 38214982
Lysine-specific histone demethylase 1A IC50 = 600.0 nM 6.22 Inhibition of LSD1 (unknown origin) 38043489
Lysine-specific histone demethylase 1A IC50 = 600.0 nM 6.22 Inhibition of LSD1 (unknown origin) 37014989
Lysine-specific histone demethylase 1A IC50 = 600.0 nM 6.22 Inhibition of human LSD1 (unknown orgin) 34107385
Histone deacetylase 3 IC50 = 600.0 nM 6.22 Inhibition of HDAC3 (unknown origin) using p53 residues (379 to 382)(RHKK(Ac)-AM... 32608981
Lysine-specific histone demethylase 1A IC50 = 600.0 nM 6.22 Inhibition of KDM1A/LSD1 (unknown origin) 32435375
Lysine-specific histone demethylase 1A IC50 = 600.0 nM 6.22 Inhibition of human N-terminal His-tagged LSD1 using histone H3 peptide (1 to 21... 38401457

Literature References

PubMed DOI Target Context # Activities
37086699 10.1016/j.ejmech.2023.115367 MGC-803 5
37086699 10.1016/j.ejmech.2023.115367 HCT-116 5
33691794 10.1186/s13148-021-01037-1 A549 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 4 1
33714914 10.1016/j.ejmech.2021.113332 Histone deacetylase 1 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 11 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 6 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 9 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 7 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 5 1
30179749 10.1016/j.ejmech.2018.08.081 Histone deacetylase 3 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 8 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 3 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 2 1
32608981 10.1021/acs.jmedchem.0c00830 Histone deacetylase 1 1
32435375 10.1021/acsmedchemlett.9b00561 Lysine-specific histone demethylase 1A 1
32435375 10.1021/acsmedchemlett.9b00561 Histone deacetylase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine