Compound Detail
CHEMBL4065704
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
C=C1NCC(C)C(CCC(C)C(=O)/C=C/C(C)=C/CCC(C)CCCCCC)OC(=O)C(CCC(N)=O)NC(=O)C(C)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4065704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCLXIUBEXBTMDV-XTGAWZASSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
644.9
MW (Da)
5.03
ALogP
7
HBA
4
HBD
156.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.09 | 5.09 | 8150.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 8150.0 | nM | 5.09 | Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... | 28119026 |
| MCF-10A | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human MCF10A cells assessed as growth inhibition after 48 h... | 28119026 |
| NCI-H460 | IC50 | = | 24900.0 | nM | 4.6 | Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 48... | 28119026 |
| HCT-116 | IC50 | = | 26200.0 | nM | 4.58 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 h... | 28119026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28119026 | 10.1016/j.bmcl.2017.01.029 | HepG2 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | MDA-MB-435 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | HCT-116 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | NCI-H460 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine