Compound Detail
CHEMBL138636
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Basic Information
| ChEMBL ID | CHEMBL138636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUTXMHAFZIDHLX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
407.6
MW (Da)
5.33
ALogP
4
HBA
0
HBD
58.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.02 | 5.02 | 9594.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.75 | 4.75 | 17997.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.7 | 4.7 | 19855.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA/Dx5 | IC50 | = | 9594.0 | nM | 5.02 | In vitro cytotoxic activity against uterine sarcoma (MES-SA) cells assayed by in... | 11728191 |
| NCI-H460 | IC50 | = | 17997.0 | nM | 4.75 | In vitro cytotoxic activity against nonsmall cell lung carcinoma (NCI-H460) cell... | 11728191 |
| DU-145 | IC50 | = | 19855.0 | nM | 4.7 | 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 |
Data from ChEMBL 36 via Core Engine