Compound Detail
CHEMBL4167049
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Basic Information
| ChEMBL ID | CHEMBL4167049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEKTUJVWBXDACN-SREVYHEPSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
5.51
ALogP
7
HBA
1
HBD
84.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human HL60 cells after 2 days by MTT assay | 29432949 |
| MDA-MB-231 | IC50 | = | 69.0 | nM | 7.16 | Antiproliferative activity against human MDA-MB-231 cells after 3 days by coulte... | 29432949 |
| HMEC-1 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against HMEC1 cells after 2 days by MTT assay | 29432949 |
| HEK293 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against HEK293 cells after 2 days by MTT assay | 29432949 |
| HeLa | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human HeLa cells after 2 days by MTT assay | 29432949 |
| MCF7 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human MCF7 cells after 2 days by MTT assay | 29432949 |
| HT-29 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human HT-29 cells after 2 days by MTT assay | 29432949 |
| A549 | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human A549 cells after 2 days by MTT assay | 29432949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29432949 | 10.1016/j.ejmech.2018.01.058 | A549 | 5 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HMEC-1 | 2 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | Unchecked | 2 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HT-29 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | MCF7 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HeLa | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HL-60 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HEK293 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine