Compound Detail
CHEMBL4437036
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 | CHEMBL4437036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIYOIECIAIAKBP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
2.59
ALogP
4
HBA
1
HBD
51.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.43 | 5.43 | 3740.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 5.42 | 5.42 | 3810.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 2170.0 | nM | 5.66 | Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT... | 31047774 |
| HCT-116 | IC50 | = | 3740.0 | nM | 5.43 | Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... | 31047774 |
| MKN-45 | IC50 | = | 3810.0 | nM | 5.42 | Antiproliferative activity against human MKN45 cells incubated for 72 hrs by MTT... | 31047774 |
| MDA-MB-231 | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31047774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31047774 | 10.1016/j.bmc.2019.04.027 | A549 | 1 |
| 31047774 | 10.1016/j.bmc.2019.04.027 | HepG2 | 1 |
| 31047774 | 10.1016/j.bmc.2019.04.027 | MDA-MB-231 | 1 |
| 31047774 | 10.1016/j.bmc.2019.04.027 | MKN-45 | 1 |
| 31047774 | 10.1016/j.bmc.2019.04.027 | HCT-116 | 1 |
| 31047774 | 10.1016/j.bmc.2019.04.027 | Danio rerio | 1 |
Data from ChEMBL 36 via Core Engine