Compound Detail
CHEMBL463602
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Basic Information
| ChEMBL ID | CHEMBL463602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAESSFVRXUTLPW-FMRSBHEDSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.53
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| SF-295 CHEMBL614908 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
| WI-38 VA13 CHEMBL612807 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 20971532 |
| HCT-8 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay | 20971532 |
| PBMC | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human PBMC after 72 hrs by Alamar Blue assay | 20971532 |
| SF-295 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human SF295 cells after 72 hrs by MTT assay | 20971532 |
| A549 | IC50 | = | 20900.0 | nM | 4.68 | Inhibition of ICAM1 induction in human A549 cells in presence of IL1alpha | 17067155 |
| WI-38 VA13 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human VA13 cells | 17067155 |
| NON-PROTEIN TARGET | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human Hep G2 cells | 17067155 |
| WI-38 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human WI38 cells | 17067155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17067155 | 10.1021/np068015j | A549 | 2 |
| 17067155 | 10.1021/np068015j | WI-38 | 1 |
| 17067155 | 10.1021/np068015j | WI-38 VA13 | 1 |
| 17067155 | 10.1021/np068015j | NON-PROTEIN TARGET | 1 |
| 20971532 | 10.1016/j.ejmech.2010.10.003 | HL-60 | 1 |
| 20971532 | 10.1016/j.ejmech.2010.10.003 | SF-295 | 1 |
| 20971532 | 10.1016/j.ejmech.2010.10.003 | HCT-8 | 1 |
| 20971532 | 10.1016/j.ejmech.2010.10.003 | MDA-MB-435 | 1 |
| 20971532 | 10.1016/j.ejmech.2010.10.003 | PBMC | 1 |
| 20971532 | 10.1016/j.ejmech.2010.10.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine