Compound Detail
CHEMBL5180137
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Basic Information
| ChEMBL ID | CHEMBL5180137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZJPZOCQYVSTEC-VMPITWQZSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
381.3
MW (Da)
2.54
ALogP
7
HBA
2
HBD
115.1
PSA (Ų)
0.17
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.72 | 6.72 | 190.0 | 2 |
| HeLa CHEMBL399 | IC50 | 6.64 | 5.9 | 230.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 6910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.16 | 5.16 | 6910.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.16 | 5.16 | 6910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of recombinant human HDAC1 using fluorogenic acetylated peptide subst... | 34775332 |
| Histone deacetylase 1 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| HeLa | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human HeLa cells assessed as cell growth inhi... | 34775332 |
| HCT-116 | IC50 | = | 6910.0 | nM | 5.16 | Antiproliferative activity against human HCT-116 cells | 37875056 |
| HepG2 | IC50 | = | 6910.0 | nM | 5.16 | Antiproliferative activity against human HepG2 cells | 37875056 |
| MCF7 | IC50 | = | 6910.0 | nM | 5.16 | Antiproliferative activity against human MCF7 cells | 37875056 |
| HeLa | IC50 | = | 6910.0 | nM | 5.16 | Antiproliferative activity against human HeLa cells | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34775332 | 10.1016/j.ejmech.2021.113946 | Histone deacetylase 1 | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | Unchecked | 1 |
| 34775332 | 10.1016/j.ejmech.2021.113946 | HeLa | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HCT-116 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HepG2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | MCF7 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine