Compound Detail
CHEMBL5077743
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CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5077743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPJGKIYHVFVWKJ-RPDGFKPBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
896.2
MW (Da)
8.00
ALogP
10
HBA
6
HBD
205.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.5667 | 1510.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1510.0 | nM | 5.82 | Inhibition of HDAC1-CoREST-LSD1 (unknown origin) using Boc- (Ac)Lys-AMC as subst... | 35293758 |
| Unchecked | IC50 | = | 3460.0 | nM | 5.46 | Inhibition of HDAC2-CoREST-LSD1 (unknown origin) using Boc- (Ac)Lys-AMC as subst... | 35293758 |
| Unchecked | IC50 | = | 3810.0 | nM | 5.42 | Inhibition of HDAC3-SMRT (unknown origin) using Boc- (Ac)Lys-AMC as substrate pr... | 35293758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 4 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2 | 3 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | Unchecked | 3 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 | 3 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine