Compound Detail
CHEMBL4476178
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Basic Information
| ChEMBL ID | CHEMBL4476178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILSJLXUKMFFJNT-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
430.9
MW (Da)
4.43
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| WM 266-4 CHEMBL4296510 | IC50 | 6.76 | 6.76 | 173.6 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.69 | 6.69 | 203.8 | 1 |
| SW626 CHEMBL1075593 | IC50 | 6.68 | 6.68 | 208.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 2.74 | nM | 8.56 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 30605831 |
| Mitogen-activated protein kinase 1 | IC50 | = | 3.6 | nM | 8.44 | Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by AD... | 30605831 |
| Mitogen-activated protein kinase 3 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of ERK1 (unknown origin) using lipid as substrate after 40 mins by AD... | 30605831 |
| HCT-116 | IC50 | = | 148.0 | nM | 6.83 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30605831 |
| WM 266-4 | IC50 | = | 173.64 | nM | 6.76 | Antiproliferative activity against human WM266.4 cells after 72 hrs by MTT assay | 30605831 |
| COLO 205 | IC50 | = | 203.75 | nM | 6.69 | Antiproliferative activity against human COLO205 cells after 72 hrs by MTT assay | 30605831 |
| SW626 | IC50 | = | 208.84 | nM | 6.68 | Antiproliferative activity against human SW626 cells after 72 hrs by MTT assay | 30605831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30605831 | 10.1016/j.ejmech.2018.12.040 | COLO 205 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | SW626 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | WM 266-4 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | HCT-116 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | Mitogen-activated protein kinase 3 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | Mitogen-activated protein kinase 1 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | K562 | 1 |
Data from ChEMBL 36 via Core Engine