Compound Detail
CHEMBL4213013
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CN1CCN(c2ccc(C3=CN4C(=O)c5cc6c(cc5N=C[C@@H]4C3)OCCCOc3cc4c(cc3OCCCCCCCCO6)C(=O)N3C=C(c5ccc(N6CCN(C)CC6)cc5)C[C@H]3C=N4)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4213013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHKCDTDRPJFBSQ-MVRBIKRMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
959.2
MW (Da)
9.09
ALogP
12
HBA
0
HBD
115.2
PSA (Ų)
0.20
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 10.47 | 10.47 | 0.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 10.33 | 10.33 | 0.0 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 10.12 | 10.12 | 0.1 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 0.034 | nM | 10.47 | Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay | 29102228 |
| NCI-H226 | IC50 | = | 0.047 | nM | 10.33 | Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... | 29102228 |
| HCT-116/VM46 | IC50 | = | 0.076 | nM | 10.12 | Antiproliferative activity against human HCT116/VM46 cells after 72 hrs by MTS a... | 29102228 |
| OVCAR-3 | IC50 | = | 0.35 | nM | 9.46 | Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay | 29102228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | OVCAR-3 | 1 |
Data from ChEMBL 36 via Core Engine