Compound Detail
CHEMBL188999
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Basic Information
| ChEMBL ID | CHEMBL188999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFRRRINCSDAZIR-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.82
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| NUGC-3 CHEMBL614208 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| KB CHEMBL398 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MES-SA CHEMBL614343 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NUGC-3 | IC50 | = | 1.0 | nM | 9.0 | Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... | 15293996 |
| MCF7 | IC50 | = | 1.0 | nM | 9.0 | Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... | 15293996 |
| KB | IC50 | = | 1.92 | nM | 8.72 | Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay | 19586033 |
| MKN-45 | IC50 | = | 2.0 | nM | 8.7 | Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... | 15293996 |
| MES-SA | IC50 | = | 3.0 | nM | 8.52 | Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... | 15293996 |
| A549 | IC50 | = | 26.0 | nM | 7.58 | Concentration required for the 50% inhibition of human lung caner (A549) cell li... | 15293996 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of tubulin polymerization | 19586033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19586033 | 10.1021/jm900060s | KB | 3 |
| 19586033 | 10.1021/jm900060s | Unchecked | 2 |
| 19586033 | 10.1021/jm900060s | ADMET | 2 |
| 19586033 | 10.1021/jm900060s | Liver microsomes | 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 |
| 19586033 | 10.1021/jm900060s | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine