Compound Detail
CHEMBL564247
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#CCn1cc(C(=O)NC(CC(=O)NC2CCCCC2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL564247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDOTUYRRWURMNW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
4.13
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.09 | 5.09 | 8030.0 | 1 |
| ECV-304 CHEMBL614035 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human PA1 cells after 72 hrs by MTT assay | 19361894 |
| MIA PaCa-2 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay | 19361894 |
| K562 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 19361894 |
| DU-145 | IC50 | = | 8030.0 | nM | 5.09 | Cytotoxicity against human DU145 cells after 72 hrs by MTT assay | 19361894 |
| ECV-304 | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human ECV304 cells after 72 hrs by MTT assay | 19361894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19361894 | 10.1016/j.ejmech.2009.03.015 | ADMET | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | ECV-304 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | K562 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | MIA PaCa-2 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | A549 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | HBL-100 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | SW-620 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | KB | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | DU-145 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | PA-1 | 1 |
Data from ChEMBL 36 via Core Engine