Compound Detail
CHEMBL4552994
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Basic Information
| ChEMBL ID | CHEMBL4552994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAPHNXHAXDSKCS-KHPPLWFESA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
6.15
ALogP
5
HBA
2
HBD
78.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against HEK293 cells by MTT assay | 30502686 |
| HeLa | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against human HeLa cells by MTT assay | 30502686 |
| HT-29 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human HT-29 cells by MTT assay | 30502686 |
| MCF7 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human MCF7 cells by MTT assay | 30502686 |
| HL-60 | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human HL60 cells by MTT assay | 30502686 |
| HMEC-1 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against HMEC1 cells by MTT assay | 30502686 |
| A549 | IC50 | = | 12000.0 | nM | 4.92 | Antiproliferative activity against human A549 cells by MTT assay | 30502686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HT-29 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | MCF7 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HeLa | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | A549 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HL-60 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HMEC-1 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine