Compound Detail
CHEMBL4172942
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Basic Information
| ChEMBL ID | CHEMBL4172942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNNMSQTUVDFJKI-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
3.96
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K-562R CHEMBL4296447 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| K562 CHEMBL385 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 73.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K-562R | IC50 | = | 0.15 | nM | 9.82 | Antiproliferative activity against human K562R cells after 72 hrs by resazurin-b... | 29202409 |
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Inhibition of sheep brain tubulin polymerization assessed as reduction in rate o... | 29202409 |
| U-87 MG | IC50 | = | 0.6 | nM | 9.22 | Antiproliferative activity against human U87 cells after 72 hrs by resazurin-bas... | 29202409 |
| HCT-116 | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human HCT116 cells after 72 hrs by resazurin-... | 29202409 |
| MCF7 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human MCF7 cells after 72 hrs by resazurin-ba... | 29202409 |
| A549 | IC50 | = | 2.2 | nM | 8.66 | Antiproliferative activity against human A549 cells after 72 hrs by resazurin-ba... | 29202409 |
| K562 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human K562 cells after 72 hrs by resazurin-ba... | 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 | Unchecked | 2 |
| 29202409 | 10.1016/j.ejmech.2017.11.055 | PBL | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine