Compound Detail
CHEMBL225561
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Basic Information
| ChEMBL ID | CHEMBL225561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJCCBHSBWUYJBL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.58
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| CCRF-HSB-2 CHEMBL614541 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
| KB CHEMBL398 | IC50 | 5.58 | 5.58 | 2620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 760.0 | nM | 6.12 | Growth inhibition of human A431 cells by MTT assay | 17049252 |
| CCRF-HSB-2 | IC50 | = | 1790.0 | nM | 5.75 | Growth inhibition of human CCRF-HSB-2 cells by MTT assay | 17049252 |
| KB | IC50 | = | 2620.0 | nM | 5.58 | Growth inhibition of human KB cells by MTT assay | 17049252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17049252 | 10.1016/j.bmc.2006.09.063 | A-431 | 2 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | CCRF-HSB-2 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | KB | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | NCI-H460 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | HCT-116 | 1 |
| 17049252 | 10.1016/j.bmc.2006.09.063 | Mus musculus | 1 |
| 18055068 | 10.1016/j.ejmech.2007.10.011 | Protein kinase C (PKC) | 1 |
| 18055068 | 10.1016/j.ejmech.2007.10.011 | KB | 1 |
Data from ChEMBL 36 via Core Engine