Compound Detail
CHEMBL363063
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Basic Information
| ChEMBL ID | CHEMBL363063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABDLPIQRPBGQPA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.74
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| NUGC-3 CHEMBL614208 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MES-SA CHEMBL614343 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.9 | nM | 9.05 | Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... | 15293996 |
| MKN-45 | IC50 | = | 3.0 | nM | 8.52 | Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... | 15293996 |
| NUGC-3 | IC50 | = | 4.0 | nM | 8.4 | Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... | 15293996 |
| MES-SA | IC50 | = | 4.0 | nM | 8.4 | Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... | 15293996 |
| A549 | IC50 | = | 6.0 | nM | 8.22 | Concentration required for the 50% inhibition of human lung caner (A549) cell li... | 15293996 |
| Tubulin beta-1 chain | IC50 | = | 900.0 | nM | 6.05 | Inhibition of tubulin polymerization | 15293996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293996 | 10.1021/jm049802l | NUGC-3 | 1 |
| 15293996 | 10.1021/jm049802l | MKN-45 | 1 |
| 15293996 | 10.1021/jm049802l | MES-SA | 1 |
| 15293996 | 10.1021/jm049802l | A549 | 1 |
| 15293996 | 10.1021/jm049802l | MCF7 | 1 |
| 15293996 | 10.1021/jm049802l | Tubulin beta-1 chain | 1 |
Data from ChEMBL 36 via Core Engine