Compound Detail
CHEMBL5174977
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COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(O)cc3)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL5174977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIFBXAOVYNUYLZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
7.01
ALogP
6
HBA
1
HBD
84.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KOPN-8 CHEMBL4296456 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| ML-2 CHEMBL614356 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KOPN-8 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human KOPN-8 cells assessed as reduction in c... | 34731763 |
| ML-2 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human ML-2 cells assessed as reduction in cel... | 34731763 |
| RS4-11 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human RS4-11 cells assessed as reduction in c... | 34731763 |
| MV4-11 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 34731763 |
| K562 | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 34731763 |
| CCRF-CEM | IC50 | = | 6700.0 | nM | 5.17 | Antiproliferative activity against human CEM cells assessed as reduction in cell... | 34731763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34731763 | 10.1016/j.ejmech.2021.113952 | RS4-11 | 7 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | Unchecked | 2 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | K562 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | ML-2 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | MV4-11 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | CCRF-CEM | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | KOPN-8 | 1 |
Data from ChEMBL 36 via Core Engine