Compound Detail
CHEMBL3357570
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Basic Information
| ChEMBL ID | CHEMBL3357570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHFHFHSHVGUMIQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
2.36
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 320 CHEMBL614257 | IC50 | 4.5 | 4.5 | 31500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.28 | 4.28 | 52200.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.05 | 4.05 | 88900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.03 | 4.03 | 92400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 320 | IC50 | = | 31500.0 | nM | 4.5 | Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... | 28376372 |
| MDA-MB-231 | IC50 | = | 32400.0 | nM | 4.49 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... | 28376372 |
| HepG2 | IC50 | = | 52200.0 | nM | 4.28 | Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay | 28376372 |
| K562 | IC50 | = | 88900.0 | nM | 4.05 | Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay | 28376372 |
| MCF7 | IC50 | = | 92400.0 | nM | 4.03 | Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay | 28376372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34008971 | 10.1021/acs.jnatprod.1c00150 | PANC-1 | 2 |
| 25322455 | 10.1021/np5002797 | NON-PROTEIN TARGET | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MDA-MB-231 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MCF7 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | HepG2 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | K562 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | COLO 320 | 1 |
Data from ChEMBL 36 via Core Engine