Compound Detail
CHEMBL381122
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Basic Information
| ChEMBL ID | CHEMBL381122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGHAKJYOYPNCDO-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.61
ALogP
9
HBA
2
HBD
107.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.31
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2095182 | IC50 | 7.52 | 6.645 | 30.0 | 2 |
| A-431 CHEMBL614069 | EC50 | 7.31 | 7.31 | 49.0 | 2 |
| NCI/ADR-RES CHEMBL613829 | EC50 | 6.59 | 6.59 | 256.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8350.39 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4900.0 | nM | Mus musculus |
| T1/2 | 4.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 30.0 | nM | 7.52 | Displacement of [3H]colchicine from tubulin at 65 nM | 16377187 |
| A-431 | EC50 | = | 49.0 | nM | 7.31 | Cell cycle arrest in A431 cells by accumulation at G2/M phase | 16377187 |
| A-431 | EC50 | = | 49.0 | nM | 7.31 | Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft... | 24900236 |
| NCI/ADR-RES | EC50 | = | 256.0 | nM | 6.59 | Cell cycle arrest in NCI/ADR (MDR) cells by accumulation at G2/M phase | 16377187 |
| Tubulin | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of tubulin polymerization | 16377187 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | 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 | 3 |
| 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