Compound Detail
CHEMBL5080755
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC2)C(C)(C)C)c(OCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5080755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORWXCOUYCBSWFL-XASURKDDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
936.2
MW (Da)
8.78
ALogP
10
HBA
6
HBD
205.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.01 | 4.59 | 9670.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9670.0 | nM | 5.01 | Inhibition of HDAC3-SMRT (unknown origin) using Boc- (Ac)Lys-AMC as substrate pr... | 35293758 |
| Unchecked | IC50 | = | 28380.0 | nM | 4.55 | Inhibition of HDAC2-CoREST-LSD1 (unknown origin) using Boc- (Ac)Lys-AMC as subst... | 35293758 |
| Unchecked | IC50 | = | 61690.0 | nM | 4.21 | Inhibition of HDAC1-CoREST-LSD1 (unknown origin) using Boc- (Ac)Lys-AMC as subst... | 35293758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 | 4 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 3 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2 | 3 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine