Compound Detail
CHEMBL4556289
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Basic Information
| ChEMBL ID | CHEMBL4556289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBSGYYVHHPQKEG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
303.3
MW (Da)
3.10
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.09 | 5.09 | 8050.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.04 | 5.04 | 9130.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.96 | 4.96 | 11020.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 4.81 | 4.81 | 15430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 3160.0 | nM | 5.5 | Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... | 31047774 |
| MDA-MB-231 | IC50 | = | 8050.0 | nM | 5.09 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31047774 |
| A549 | IC50 | = | 9130.0 | nM | 5.04 | Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... | 31047774 |
| HepG2 | IC50 | = | 11020.0 | nM | 4.96 | Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT... | 31047774 |
| MKN-45 | IC50 | = | 15430.0 | nM | 4.81 | Antiproliferative activity against human MKN45 cells incubated for 72 hrs by MTT... | 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