Compound Detail
CHEMBL138287
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Basic Information
| ChEMBL ID | CHEMBL138287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPSQMXBYINFSC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.6
MW (Da)
5.72
ALogP
4
HBA
0
HBD
58.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.68 | 5.68 | 2109.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.32 | 5.32 | 4755.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.8 | 4.8 | 15709.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.76 | 4.76 | 17163.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA/Dx5 | IC50 | = | 2109.0 | nM | 5.68 | In vitro cytotoxic activity against uterine sarcoma (MES-SA) cells assayed by in... | 11728191 |
| HT-29 | IC50 | = | 4755.0 | nM | 5.32 | In vitro cytotoxic activity against colon adenocarcinoma (HT-29) cells assayed b... | 11728191 |
| NCI-H460 | IC50 | = | 15709.0 | nM | 4.8 | In vitro cytotoxic activity against nonsmall cell lung carcinoma (NCI-H460) cell... | 11728191 |
| DU-145 | IC50 | = | 17163.0 | nM | 4.76 | In vitro cytotoxic activity against prostate carcinoma (DU-145) cells assayed by... | 11728191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728191 | 10.1021/jm010974h | DU-145 | 1 |
| 11728191 | 10.1021/jm010974h | NCI-H460 | 1 |
| 11728191 | 10.1021/jm010974h | HT-29 | 1 |
| 11728191 | 10.1021/jm010974h | MES-SA/Dx5 | 1 |
| 11728191 | 10.1021/jm010974h | Lymphoma cell line | 1 |
Data from ChEMBL 36 via Core Engine