Compound Detail
CHEMBL29602
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Basic Information
| ChEMBL ID | CHEMBL29602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMODTYNMXWHFBD-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
2.99
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| LLTC cell line CHEMBL614093 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| P388 CHEMBL389 | IC50 | 8.19 | 8.19 | 6.4 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lewis lung carcinoma cell line | IC50 | = | 5.6 | nM | 8.25 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| LLTC cell line | IC50 | = | 5.6 | nM | 8.25 | Inhibitory concentration required to reduce Lewis lung carcinoma cell number to ... | 9191970 |
| P388 | IC50 | = | 6.4 | nM | 8.19 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| P388 | IC50 | = | 6.4 | nM | 8.19 | Inhibitory concentration required to reduce murine p388 leukemia cell number to ... | 9191970 |
| NON-PROTEIN TARGET | IC50 | = | 46.0 | nM | 7.34 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| Jurkat | IC50 | = | 46.0 | nM | 7.34 | Inhibitory concentration required to reduce human Jurkat leukemia (JLC sensitive... | 9191970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191970 | 10.1021/jm970004n | Jurkat | 3 |
| 11311063 | 10.1021/jm0003283 | Unchecked | 2 |
| 11311063 | 10.1021/jm0003283 | P388 | 1 |
| 11311063 | 10.1021/jm0003283 | Lewis lung carcinoma cell line | 1 |
| 11311063 | 10.1021/jm0003283 | NON-PROTEIN TARGET | 1 |
| 9191970 | 10.1021/jm970004n | P388 | 1 |
| 9191970 | 10.1021/jm970004n | LLTC cell line | 1 |
Data from ChEMBL 36 via Core Engine