Compound Detail
CHEMBL4205723
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CN1CCN(c2ccc(C3=CN4C(=O)c5cc6c(cc5N=C[C@@H]4C3)OCCCOc3cc4c(cc3OCCCCCCCCO6)C(=O)N3C=C(c5ccc(N)cc5)C[C@H]3C=N4)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4205723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCJUHEGUSOLDAU-COCZKOEFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
876.1
MW (Da)
8.92
ALogP
11
HBA
1
HBD
134.8
PSA (Ų)
0.20
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116/VM46 CHEMBL614575 | IC50 | 10.82 | 10.82 | 0.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 10.8 | 10.8 | 0.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 10.62 | 10.62 | 0.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116/VM46 | IC50 | = | 0.015 | nM | 10.82 | Antiproliferative activity against human HCT116/VM46 cells after 72 hrs by MTS a... | 29102228 |
| HCT-116 | IC50 | = | 0.016 | nM | 10.8 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay | 29102228 |
| NCI-H226 | IC50 | = | 0.024 | nM | 10.62 | Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... | 29102228 |
| OVCAR-3 | IC50 | = | 0.385 | nM | 9.41 | Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay | 29102228 |
| NCI-N87 | IC50 | = | 0.486 | nM | 9.31 | Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay | 29102228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29102228 | 10.1016/j.bmcl.2017.10.028 | HCT-116 | 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 | OVCAR-3 | 1 |
Data from ChEMBL 36 via Core Engine