Compound Detail
CHEMBL4522076
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CCCCCCCCC(SC(=O)c1ccc(OC)c(OC)c1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
Basic Information
| ChEMBL ID | CHEMBL4522076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFRPMRPJKWFXNC-RWRHWQIFSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
7.01
ALogP
10
HBA
2
HBD
119.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-15 CHEMBL612263 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Bel7402/5-FU CHEMBL4483230 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| A549/TR CHEMBL4483226 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 5.58 | 5.58 | 2630.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.98 | 4.98 | 10450.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.88 | 4.88 | 13080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 460.0 | nM | 6.34 | Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay | 30677614 |
| Bel7402/5-FU | IC50 | = | 570.0 | nM | 6.24 | Cytotoxicity against human Bel7402/5-FU cells after 72 hrs by MTT assay | 30677614 |
| Unchecked | IC50 | = | 740.0 | nM | 6.13 | Cytotoxicity against human Bel7042 cells after 72 hrs by MTT assay | 30677614 |
| K562 | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 30677614 |
| MGC-803 | IC50 | = | 950.0 | nM | 6.02 | Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay | 30677614 |
| A549/TR | IC50 | = | 960.0 | nM | 6.02 | Cytotoxicity against human A549/TAX cells after 72 hrs by MTT assay | 30677614 |
| NCI/ADR-RES | IC50 | = | 2630.0 | nM | 5.58 | Cytotoxicity against human MCF7/ADR cells after 72 hrs by MTT assay | 30677614 |
| A549 | IC50 | = | 10450.0 | nM | 4.98 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 30677614 |
| MCF7 | IC50 | = | 13080.0 | nM | 4.88 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30677614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30677614 | 10.1016/j.ejmech.2019.01.005 | Unchecked | 6 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | HCT-15 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | MGC-803 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | K562 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | Bel7402/5-FU | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | MCF7 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | NCI/ADR-RES | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | A549 | 1 |
| 30677614 | 10.1016/j.ejmech.2019.01.005 | A549/TR | 1 |
Data from ChEMBL 36 via Core Engine