Compound Detail
CHEMBL4090404
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
Basic Information
| ChEMBL ID | CHEMBL4090404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPCWWBUZUWGTR-PPZOTWNKSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
4.48
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 5.33 | 5.33 | 4690.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.26 | 5.26 | 5520.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.19 | 5.19 | 6440.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 5.13 | 5.13 | 7450.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.88 | 4.88 | 13320.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.8 | 4.8 | 15720.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.66 | 4.66 | 21930.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.52 | 4.52 | 30220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 4690.0 | nM | 5.33 | Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay | 28038323 |
| PC-3 | IC50 | = | 5520.0 | nM | 5.26 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 28038323 |
| HeLa | IC50 | = | 6440.0 | nM | 5.19 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 28038323 |
| HGC-27 | IC50 | = | 7450.0 | nM | 5.13 | Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay | 28038323 |
| DU-145 | IC50 | = | 13320.0 | nM | 4.88 | Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay | 28038323 |
| MDA-MB-231 | IC50 | = | 15720.0 | nM | 4.8 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 28038323 |
| 4T1 | IC50 | = | 21930.0 | nM | 4.66 | Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay | 28038323 |
| A549 | IC50 | = | 30220.0 | nM | 4.52 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 28038323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28038323 | 10.1016/j.ejmech.2016.12.043 | MDA-MB-231 | 2 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | BT-549 | 2 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | PC-3 | 2 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | DU-145 | 2 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | A549 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | 4T1 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | HGC-27 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | HeLa | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine