Compound Detail
CHEMBL5620115
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Basic Information
| ChEMBL ID | CHEMBL5620115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTDOSEGYWYJIAO-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
4.26
ALogP
5
HBA
0
HBD
34.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| HeLa CHEMBL399 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.38 | nM | 9.42 | Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M... | 39197251 |
| HeLa | IC50 | = | 5.37 | nM | 8.27 | Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ... | 39197251 |
| NCI-H23 | IC50 | = | 8.94 | nM | 8.05 | Antiproliferative activity against human NCI-H23 cells incubated for 48 hrs by M... | 39197251 |
| HepG2 | IC50 | = | 9.37 | nM | 8.03 | Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... | 39197251 |
| MCF7 | IC50 | = | 9.53 | nM | 8.02 | Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ... | 39197251 |
| B16-F10 | IC50 | = | 11.69 | nM | 7.93 | Antiproliferative activity against mouse B16-F10 cells incubated for 48 hrs by M... | 39197251 |
| Unchecked | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of pig brain tubulin polymerization by spectrophotometric method | 39197251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39197251 | 10.1016/j.ejmech.2024.116791 | ADMET | 32 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | B16-F10 | 31 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | MCF7 | 7 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | HCT-116 | 1 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | HeLa | 1 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | NCI-H23 | 1 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | HepG2 | 1 |
| 39197251 | 10.1016/j.ejmech.2024.116791 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine