Compound Detail
CHEMBL186701
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Basic Information
| ChEMBL ID | CHEMBL186701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCVYNHWLWVHLSI-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.43
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MKN-45 CHEMBL614354 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
| NUGC-3 CHEMBL614208 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.21 | 6.21 | 614.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.19 | 6.19 | 639.0 | 1 |
| MES-SA CHEMBL614343 | IC50 | 6.05 | 6.05 | 884.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.24 | 5.24 | 5820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MKN-45 | IC50 | = | 326.0 | nM | 6.49 | Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... | 15293996 |
| NUGC-3 | IC50 | = | 360.0 | nM | 6.44 | Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... | 15293996 |
| A549 | IC50 | = | 614.0 | nM | 6.21 | Concentration required for the 50% inhibition of human lung caner (A549) cell li... | 15293996 |
| MCF7 | IC50 | = | 639.0 | nM | 6.19 | Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... | 15293996 |
| MES-SA | IC50 | = | 884.0 | nM | 6.05 | Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... | 15293996 |
| NCI-H460 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell viabili... | 31302589 |
| Unchecked | IC50 | = | 5820.0 | nM | 5.24 | Cytotoxicity against human NCI-H460/MX20 cells assessed as inhibition of cell vi... | 31302589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31302589 | 10.1016/j.ejmech.2019.06.066 | NCI-H460 | 2 |
| 31302589 | 10.1016/j.ejmech.2019.06.066 | Unchecked | 2 |
| 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 |
| 31302589 | 10.1016/j.ejmech.2019.06.066 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine