Compound Detail
CHEMBL5178170
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CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(C(=O)NCCCCCCCC(=O)NO)cc2)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL5178170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRUPUVXRSAQMIN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.34
ALogP
8
HBA
6
HBD
169.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.06 | 830.0 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| HEL CHEMBL613888 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.71 | 4.71 | 19520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 830.0 | nM | 6.08 | Inhibition of fungal HSP90 incubated for 6 hrs in presence of FITC-Geldanamycin ... | 34742014 |
| Unchecked | IC50 | = | 910.0 | nM | 6.04 | Inhibition of fungal HDAC using Boc-Lys (acetyl)-AMC as substrate preincubated f... | 34742014 |
| Histone deacetylase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human HDAC | 34742014 |
| A549 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth | 34742014 |
| HEL | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human HEL cells assessed as inhibition of cell growth | 34742014 |
| Heat shock protein HSP90 | IC50 | = | 19520.0 | nM | 4.71 | Inhibition of human HSP90 | 34742014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34742014 | 10.1016/j.ejmech.2021.113961 | Candida albicans | 14 |
| 34742014 | 10.1016/j.ejmech.2021.113961 | Unchecked | 6 |
| 34742014 | 10.1016/j.ejmech.2021.113961 | A549 | 1 |
| 34742014 | 10.1016/j.ejmech.2021.113961 | HEL | 1 |
| 34742014 | 10.1016/j.ejmech.2021.113961 | HaCaT | 1 |
| 34742014 | 10.1016/j.ejmech.2021.113961 | Heat shock protein HSP90 | 1 |
| 34742014 | 10.1016/j.ejmech.2021.113961 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine