Compound Detail
CHEMBL5073757
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5073757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQIQXAQNDASVRZ-IPQHXDNUSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
852.1
MW (Da)
7.60
ALogP
9
HBA
6
HBD
195.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/KDM1A/HDAC1/RCOR1 CHEMBL5169078 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| von Hippel-Lindau disease tumor suppressor/LSD1/HDAC2/RCOR1 CHEMBL5483007 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| von Hippel-Lindau disease tumor suppressor/LSD1/HDAC3/RCOR1 CHEMBL5483008 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor/KDM1A/HDAC1/RCOR1 | IC50 | = | 500.0 | nM | 6.3 | Protac activity at VHL/LSD1/HDAC1/CoREST complex interaction in human ES1 cells ... | 36724631 |
| von Hippel-Lindau disease tumor suppressor/LSD1/HDAC2/RCOR1 | IC50 | = | 500.0 | nM | 6.3 | Protac activity at VHL/LSD1/HDAC2/CoREST complex interaction in human ES1 cells ... | 36724631 |
| von Hippel-Lindau disease tumor suppressor/LSD1/HDAC3/RCOR1 | IC50 | = | 500.0 | nM | 6.3 | Protac activity at VHL/LSD1/HDAC3/CoREST complex interaction in human ES1 cells ... | 36724631 |
| HCT-116 | EC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 35293758 |
| Unchecked | IC50 | = | 16800.0 | nM | 4.78 | PROTAC activity at VHL/LSD1/HDAC1/CoREST complex interaction (unknown origin) as... | 34775332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35293758 | 10.1021/acs.jmedchem.1c02179 | HCT-116 | 9 |
| 37607440 | 10.1016/j.ejmech.2023.115746 | Unchecked | 3 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 2 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2 | 2 |
| 36724631 | 10.1016/j.ejmech.2023.115127 | von Hippel-Lindau disease tumor suppressor/KDM1A/HDAC1/RCOR1 | 1 |
| 37708798 | 10.1016/j.ejmech.2023.115800 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 1 |
| 38229760 | 10.1021/acsmedchemlett.3c00449 | Unchecked | 1 |
| 38229760 | 10.1021/acsmedchemlett.3c00449 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 | 1 |
| 38229760 | 10.1021/acsmedchemlett.3c00449 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2 | 1 |
| 38229760 | 10.1021/acsmedchemlett.3c00449 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 1 |
| 36724631 | 10.1016/j.ejmech.2023.115127 | von Hippel-Lindau disease tumor suppressor/LSD1/HDAC3/RCOR1 | 1 |
| 36724631 | 10.1016/j.ejmech.2023.115127 | von Hippel-Lindau disease tumor suppressor/LSD1/HDAC2/RCOR1 | 1 |
| 35293758 | 10.1021/acs.jmedchem.1c02179 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2 | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | Unchecked | 1 |
| 36545434 | 10.1039/d2md00199c | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3 | 1 |
| 36545434 | 10.1039/d2md00199c | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2 | 1 |
| 36545434 | 10.1039/d2md00199c | von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine