Compound Detail
CHEMBL4070620
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Basic Information
| ChEMBL ID | CHEMBL4070620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLLLFJZRCMBANS-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
300.2
MW (Da)
-0.97
ALogP
6
HBA
2
HBD
132.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 4.76 | 4.76 | 17540.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
| NCI-H522 CHEMBL614387 | IC50 | 4.48 | 4.48 | 32800.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 4.2 | 4.2 | 62680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 17540.0 | nM | 4.76 | Growth inhibition of human PA1 cells after 24 hrs by MTT assay | 28011220 |
| HCT-15 | IC50 | = | 17900.0 | nM | 4.75 | Growth inhibition of human HCT15 cells after 24 hrs by MTT assay | 28011220 |
| T47D | IC50 | = | 19100.0 | nM | 4.72 | Growth inhibition of human T47D cells after 24 hrs by MTT assay | 28011220 |
| HepG2 | IC50 | = | 24100.0 | nM | 4.62 | Growth inhibition of human HepG2 cells after 24 hrs by MTT assay | 28011220 |
| NCI-H522 | IC50 | = | 32800.0 | nM | 4.48 | Growth inhibition of human NCI-H522 cells after 24 hrs by MTT assay | 28011220 |
| HEK-293T | IC50 | = | 62680.0 | nM | 4.2 | Growth inhibition of HEK293T cells after 24 hrs by MTT assay | 28011220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28011220 | 10.1016/j.bmcl.2016.12.031 | Unchecked | 5 |
| 28011220 | 10.1016/j.bmcl.2016.12.031 | T47D | 2 |
| 28011220 | 10.1016/j.bmcl.2016.12.031 | NCI-H522 | 2 |
| 28011220 | 10.1016/j.bmcl.2016.12.031 | HCT-15 | 2 |
| 28011220 | 10.1016/j.bmcl.2016.12.031 | PA-1 | 2 |
| 28011220 | 10.1016/j.bmcl.2016.12.031 | HepG2 | 2 |
| 28011220 | 10.1016/j.bmcl.2016.12.031 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine