Compound Detail
CHEMBL4584494
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Basic Information
| ChEMBL ID | CHEMBL4584494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFMFGYHKBRNDLH-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
6.25
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| K-562R CHEMBL4296447 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| K562 CHEMBL385 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 49.0 | hr | Homo sapiens |
| T1/2 | 44.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 0.81 | nM | 9.09 | Antiproliferative activity against HUVEC after 72 hrs by MTS assay | 30525602 |
| K-562R | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against human K562R cells after 72 hrs by MTS assay | 30525602 |
| U-87 MG | IC50 | = | 1.9 | nM | 8.72 | Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay | 30525602 |
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay | 30525602 |
| K562 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 30525602 |
| A549 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 30525602 |
| HT-29 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTS assay | 30525602 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | 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 | 4 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | HUVEC | 4 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | ADMET | 4 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | HCT-116 | 3 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | K-562R | 3 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | Cytochrome P450 | 3 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | A549 | 2 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | No relevant target | 2 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | U-87 MG | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | K562 | 1 |
| 30525602 | 10.1021/acs.jmedchem.8b01386 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine