Compound Detail
CHEMBL5194487
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5194487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUCLIKLMKDOFAE-PELIQRIMSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
962.1
MW (Da)
5.30
ALogP
13
HBA
5
HBD
214.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.82
EC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 CHEMBL4630746 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Histone deacetylase 7 CHEMBL2716 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Histone deacetylase 5 CHEMBL2563 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Histone deacetylase 9 CHEMBL4145 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 | EC50 | = | 28.0 | nM | 7.55 | Protac activity at VHL/HDAC4 in human Jurkat E6.1 cells assessed as induction of... | 36098485 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of class 2a HDAC in human Jurkat E6.1 cells using Boc-Lys(TFA)-AMC as... | 36098485 |
| Histone deacetylase 7 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as subst... | 36098485 |
| Histone deacetylase 5 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as subst... | 36098485 |
| Histone deacetylase 9 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as subst... | 36098485 |
| Histone deacetylase 4 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as subst... | 36098485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36098485 | 10.1021/acs.jmedchem.2c01149 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 4 | 2 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | Histone deacetylase 4 | 1 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | Histone deacetylase 5 | 1 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | Histone deacetylase 7 | 1 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | Histone deacetylase 9 | 1 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | Unchecked | 1 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | Class 1 histone deacetylase | 1 |
| 36098485 | 10.1021/acs.jmedchem.2c01149 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine