Compound Detail
CHEMBL4217945
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O=C1c2cc3c(cc2N=C[C@@H]2CC(c4ccccc4)=CN12)OCCCOc1cc2c(cc1OCCOCCOCCO3)C(=O)N1C=C(c3ccccc3)C[C@H]1C=N2
Basic Information
| ChEMBL ID | CHEMBL4217945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEIPGGQDCLHEJB-PXLJZGITSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
7.28
ALogP
10
HBA
0
HBD
120.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.129 | nM | 9.89 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay | 29102228 |
| NCI-H226 | IC50 | = | 1.07 | nM | 8.97 | Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... | 29102228 |
| NCI-N87 | IC50 | = | 1.54 | nM | 8.81 | Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay | 29102228 |
| OVCAR-3 | IC50 | = | 1.7 | nM | 8.77 | Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay | 29102228 |
| HCT-116/VM46 | IC50 | = | 6.44 | nM | 8.19 | Antiproliferative activity against human HCT116/VM46 cells after 72 hrs by MTS a... | 29102228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29102228 | 10.1016/j.bmcl.2017.10.028 | OVCAR-3 | 1 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | No relevant target | 1 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | HCT-116/VM46 | 1 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | NCI-N87 | 1 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | NCI-H226 | 1 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine