Compound Detail
CHEMBL4217429
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COc1ccc(C2=CN3C(=O)c4cc5c(cc4N=C[C@@H]3C2)OCCCOc2cc3c(cc2OCCCCCCCCO5)C(=O)N2C=C(c4ccc(N)cc4)C[C@H]2C=N3)cc1
Basic Information
| ChEMBL ID | CHEMBL4217429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQJAQUMPRZSPB-BCRBLDSWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
808.0
MW (Da)
9.18
ALogP
10
HBA
1
HBD
137.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 10.2 | 10.2 | 0.1 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 9.45 | 9.45 | 0.4 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.063 | nM | 10.2 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay | 29102228 |
| OVCAR-3 | IC50 | = | 0.311 | nM | 9.51 | Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay | 29102228 |
| NCI-H226 | IC50 | = | 0.355 | nM | 9.45 | Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... | 29102228 |
| HCT-116/VM46 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human HCT116/VM46 cells after 72 hrs by MTS a... | 29102228 |
| NCI-N87 | IC50 | = | 0.559 | nM | 9.25 | 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 | NCI-N87 | 1 |
| 29102228 | 10.1016/j.bmcl.2017.10.028 | HCT-116/VM46 | 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