Compound Detail
CHEMBL4551060
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 | CHEMBL4551060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKKUAOOAOPZZDC-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
262.4
MW (Da)
4.25
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K-562R CHEMBL4296447 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| HUVEC CHEMBL613979 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| K562 CHEMBL385 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| A549 CHEMBL392 | IC50 | 7.21 | 7.21 | 61.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Homo sapiens |
| T1/2 | 5.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K-562R | IC50 | = | 0.84 | nM | 9.08 | Antiproliferative activity against human K562R cells after 72 hrs by MTS assay | 30525602 |
| HUVEC | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against HUVEC after 72 hrs by MTS assay | 30525602 |
| K562 | IC50 | = | 1.82 | nM | 8.74 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 30525602 |
| HCT-116 | IC50 | = | 3.8 | nM | 8.42 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay | 30525602 |
| U-87 MG | IC50 | = | 31.6 | nM | 7.5 | Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay | 30525602 |
| A549 | IC50 | = | 61.9 | nM | 7.21 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 30525602 |
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of sheep brain tubulin polymerization by DAPI-fluorescence based fluo... | 30525602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30525602 | 10.1021/acs.jmedchem.8b01386 | Unchecked | 3 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | ADMET | 2 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | No relevant target | 2 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | Cytochrome P450 | 2 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | HCT-116 | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | A549 | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | U-87 MG | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | K562 | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | K-562R | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | HUVEC | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine