Compound Detail
CHEMBL5416400
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COc1ccc(-c2ccc3[nH]c(=O)c4ccc(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)n4c3c2)cn1
Basic Information
| ChEMBL ID | CHEMBL5416400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWVZOVTVZOCLKX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.95
ALogP
6
HBA
2
HBD
74.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Kd 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase RIO2 CHEMBL6000 | Kd | 6.78 | 6.78 | 165.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.58 | 5.58 | 2640.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| MKN-1 CHEMBL614352 | IC50 | 5.4 | 5.4 | 3990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase RIO2 | Kd | = | 165.0 | nM | 6.78 | Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by ... | 37859717 |
| MOLT-4 | IC50 | = | 2640.0 | nM | 5.58 | Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... | 37859717 |
| U-87 MG | IC50 | = | 3850.0 | nM | 5.42 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 37859717 |
| MKN-1 | IC50 | = | 3990.0 | nM | 5.4 | Antiproliferative activity against human MKN-1 cells assessed as inhibition of c... | 37859717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37859717 | 10.1039/d3md00209h | No relevant target | 4 |
| 37859717 | 10.1039/d3md00209h | Serine/threonine-protein kinase RIO2 | 1 |
| 37859717 | 10.1039/d3md00209h | Tyrosine-protein kinase ABL1 | 1 |
| 37859717 | 10.1039/d3md00209h | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 37859717 | 10.1039/d3md00209h | Fibroblast growth factor receptor 1 | 1 |
| 37859717 | 10.1039/d3md00209h | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 37859717 | 10.1039/d3md00209h | Fibroblast growth factor receptor 2 | 1 |
| 37859717 | 10.1039/d3md00209h | U-87 MG | 1 |
| 37859717 | 10.1039/d3md00209h | MKN-1 | 1 |
| 37859717 | 10.1039/d3md00209h | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine