Compound Detail
CHEMBL205166
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL205166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWUKPUYMLOLFIE-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.65
ALogP
9
HBA
2
HBD
107.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.8
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | EC50 | 7.8 | 7.8 | 16.0 | 2 |
| NCI/ADR-RES CHEMBL613829 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 6.72 | 6.22 | 190.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12555.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 3541.21 | ng.hr.mL-1 | Mus musculus |
| Cmax | 12500.0 | nM | Mus musculus |
| Cmax | 3800.0 | nM | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | EC50 | = | 16.0 | nM | 7.8 | Cell cycle arrest in A431 cells by accumulation at G2/M phase | 16377187 |
| A-431 | EC50 | = | 16.0 | nM | 7.8 | Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft... | 24900236 |
| NCI/ADR-RES | EC50 | = | 27.0 | nM | 7.57 | Cell cycle arrest in NCI/ADR (MDR) cells by accumulation at G2/M phase | 16377187 |
| Tubulin | IC50 | = | 190.0 | nM | 6.72 | Displacement of [3H]colchicine from tubulin at 65 nM | 16377187 |
| Tubulin | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of tubulin polymerization | 16377187 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of bovine tubulin polymerization after 30 mins by turbidity assay | 24900236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16377187 | 10.1016/j.bmcl.2005.11.094 | Mus musculus | 6 |
| 16377187 | 10.1016/j.bmcl.2005.11.094 | Tubulin | 2 |
| 24900236 | 10.1021/ml1001568 | Vascular endothelial growth factor receptor 2 | 2 |
| 16377187 | 10.1016/j.bmcl.2005.11.094 | NCI/ADR-RES | 1 |
| 16377187 | 10.1016/j.bmcl.2005.11.094 | A-431 | 1 |
| 24900236 | 10.1021/ml1001568 | Unchecked | 1 |
| 24900236 | 10.1021/ml1001568 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine