Compound Detail
CHEMBL4532652
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Basic Information
| ChEMBL ID | CHEMBL4532652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPOZAQHOAURPCX-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
3.96
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| K562 CHEMBL385 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.7 | 200.7 | 1 |
| SW626 CHEMBL1075593 | IC50 | 6.69 | 6.69 | 206.1 | 1 |
| WM 266-4 CHEMBL4296510 | IC50 | 6.67 | 6.67 | 211.3 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.64 | 6.64 | 226.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by AD... | 30605831 |
| K562 | IC50 | = | 3.82 | nM | 8.42 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 30605831 |
| Mitogen-activated protein kinase 3 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of ERK1 (unknown origin) using lipid as substrate after 40 mins by AD... | 30605831 |
| HCT-116 | IC50 | = | 200.68 | nM | 6.7 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30605831 |
| SW626 | IC50 | = | 206.12 | nM | 6.69 | Antiproliferative activity against human SW626 cells after 72 hrs by MTT assay | 30605831 |
| WM 266-4 | IC50 | = | 211.34 | nM | 6.67 | Antiproliferative activity against human WM266.4 cells after 72 hrs by MTT assay | 30605831 |
| COLO 205 | IC50 | = | 226.91 | nM | 6.64 | Antiproliferative activity against human COLO205 cells after 72 hrs by MTT assay | 30605831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | COLO 205 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | NCM460 | 1 |
| 30605831 | 10.1016/j.ejmech.2018.12.040 | K562 | 1 |
Data from ChEMBL 36 via Core Engine