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Compound Detail

CHEMBL3989941

TINOSTAMUSTINE
🧪 Phase II
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🧪 Phase II
Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3989941
Name TINOSTAMUSTINE
Phase Phase II
Structure Type MOL
InChI Key GISXTRIGVCKQBX-UHFFFAOYSA-N

Known Names

EDO-S 101 EDO-S-101 EDO-S101 Tinostamustina Tinostamustine
13
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
5
Known Names
4
Indications

Molecular Properties

415.4
MW (Da)
3.86
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.24
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -mustine
USAN Year 2016

Extended Properties

Molecular Formula C19H28Cl2N4O2
MW 415.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.97

Indications

Gliosarcoma Melanoma Multiple Myeloma Glioblastoma

Activity Summary

IC50 14 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Class 1 histone deacetylase
CHEMBL4523988
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 8.19 8.19 6.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.0 8.0 10.0 1
Histone deacetylase 1
CHEMBL325
 IC50 8.0 7.885 10.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 7.6 7.6 25.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.14 7.14 72.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.97 6.97 107.0 1
Kasumi 1
CHEMBL613988
 IC50 6.09 6.09 820.0 1
NB-4
CHEMBL614188
 IC50 6.05 6.05 900.0 1
NCI-H460
CHEMBL396
 IC50 5.66 5.66 2200.0 1
Panel NCI-60 (60 carcinoma cell lines)
CHEMBL614194
 IC50 5.66 5.66 2200.0 1
MEF
CHEMBL614342
 IC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Class 1 histone deacetylase IC50 = 6.0 nM 8.22 Inhibition of HDAC class1 (unknown origin) 32961382
Unchecked IC50 = 6.0 nM 8.22 Inhibition of HDAC class2 (unknown origin) 32961382
Histone deacetylase 4 IC50 = 6.4 nM 8.19 Inhibition of HDAC4 (unknown origin) using biotinylated histone H3 KAc peptide (... 37989059
Histone deacetylase 1 IC50 = 10.0 nM 8.0 Inhibition of HDAC1 (unknown origin) 33077264
Histone deacetylase 2 IC50 = 10.0 nM 8.0 Inhibition of HDAC2 (unknown origin) 37989059
Histone deacetylase 1 IC50 = 17.0 nM 7.77 Inhibition of HDAC1 (unknown origin) 37989059
Histone deacetylase 3 IC50 = 25.0 nM 7.6 Inhibition of HDAC3 (unknown origin) 37989059
Histone deacetylase 6 IC50 = 72.0 nM 7.14 Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (... 37989059
Histone deacetylase 5 IC50 = 107.0 nM 6.97 Inhibition of HDAC5 (unknown origin) using biotinylated histone H3 KAc peptide (... 37989059
Kasumi 1 IC50 = 820.0 nM 6.09 Cytotoxicity against human Kasumi 1 cells assessed as inhibition of cell growth ... 32791404
NB-4 IC50 = 900.0 nM 6.05 Cytotoxicity against human NB-4 cells assessed as inhibition of cell growth by M... 32791404
Panel NCI-60 (60 carcinoma cell lines) IC50 = 2200.0 nM 5.66 Cytotoxicity against human Panel NCI-60 (60 carcinoma cell lines) 33077264
NCI-H460 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 37989059
MEF IC50 = 5700.0 nM 5.24 Antiproliferative activity against mouse MEF cells assessed as cell growth inhib... 37989059

Literature References

PubMed DOI Target Context # Activities
32961382 10.1016/j.ejmech.2020.112831 Class 1 histone deacetylase 1
32961382 10.1016/j.ejmech.2020.112831 Unchecked 1
33077264 10.1016/j.ejmech.2020.112904 Histone deacetylase 1 1
33077264 10.1016/j.ejmech.2020.112904 Panel NCI-60 (60 carcinoma cell lines) 1
32791404 10.1016/j.ejmech.2020.112679 Kasumi 1 1
32791404 10.1016/j.ejmech.2020.112679 NB-4 1
37989059 10.1016/j.ejmech.2023.115938 Histone deacetylase 1 1
37989059 10.1016/j.ejmech.2023.115938 Histone deacetylase 2 1
37989059 10.1016/j.ejmech.2023.115938 Histone deacetylase 3 1
37989059 10.1016/j.ejmech.2023.115938 Histone deacetylase 4 1
37989059 10.1016/j.ejmech.2023.115938 Histone deacetylase 5 1
37989059 10.1016/j.ejmech.2023.115938 Histone deacetylase 6 1
37989059 10.1016/j.ejmech.2023.115938 NCI-H460 1
37989059 10.1016/j.ejmech.2023.115938 MEF 1
37989059 10.1016/j.ejmech.2023.115938 Unchecked 1

Data from ChEMBL 36 via Core Engine