Compound Detail
CHEMBL4075346
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@@H](C(=O)N[C@H]1CCc2ccccc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4075346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDBWULRJLQANPO-MUYFQCHGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
0.76
ALogP
6
HBA
5
HBD
128.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| A549 CHEMBL392 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 3.8 | nM | 8.42 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 28185457 |
| A549 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human A549 cells after 96 hrs | 28185457 |
| HCT-116 | IC50 | = | 44.0 | nM | 7.36 | Antiproliferative activity against human HCT116 cells after 96 hrs | 28185457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28185457 | 10.1021/acs.jnatprod.6b00970 | MDA-MB-435 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | HCT-116 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | A549 | 1 |
Data from ChEMBL 36 via Core Engine