Compound Detail
CHEMBL4166186
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Basic Information
| ChEMBL ID | CHEMBL4166186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNMBGQAVCUEXEN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
3.36
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| K-562R CHEMBL4296447 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| K562 CHEMBL385 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human HCT116 cells after 72 hrs by resazurin-... | 29202409 |
| K-562R | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human K562R cells after 72 hrs by resazurin-b... | 29202409 |
| Unchecked | IC50 | = | 2.2 | nM | 8.66 | Inhibition of sheep brain tubulin polymerization assessed as reduction in rate o... | 29202409 |
| MCF7 | IC50 | = | 2.9 | nM | 8.54 | Antiproliferative activity against human MCF7 cells after 72 hrs by resazurin-ba... | 29202409 |
| K562 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human K562 cells after 72 hrs by resazurin-ba... | 29202409 |
| A549 | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against human A549 cells after 72 hrs by resazurin-ba... | 29202409 |
| U-87 MG | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human U87 cells after 72 hrs by resazurin-bas... | 29202409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29202409 | 10.1016/j.ejmech.2017.11.055 | ADMET | 7 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | HCT-116 | 1 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | A549 | 1 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | K562 | 1 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | U-87 MG | 1 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | MCF7 | 1 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | K-562R | 1 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine