Compound Detail
CHEMBL50512
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Basic Information
| ChEMBL ID | CHEMBL50512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRAJXLCAHLGTJT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
212.6
MW (Da)
-0.26
ALogP
4
HBA
1
HBD
92.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.21
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SCC-7 | IC50 | = | 610.0 | nM | 6.21 | Inhibitory concentration against murine SCCVII cell line under hypoxic condition | 12502371 |
| HT-29 | IC50 | = | 730.0 | nM | 6.14 | Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypo... | 12502371 |
| SCC-7 | IC50 | = | 12200.0 | nM | 4.91 | Inhibitory concentration against murine SCCVII cell line under aerobic condition | 12502371 |
| HT-29 | IC50 | = | 19800.0 | nM | 4.7 | Inhibitory concentration against human adenocarcinoma HT-29 cell line under aero... | 12502371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502371 | 10.1021/jm020367+ | NON-PROTEIN TARGET | 5 |
| 12502371 | 10.1021/jm020367+ | SCC-7 | 3 |
| 12502371 | 10.1021/jm020367+ | HT-29 | 3 |
| 12502371 | 10.1021/jm020367+ | No relevant target | 1 |
| 12502371 | 10.1021/jm020367+ | Unchecked | 1 |
| 15715475 | 10.1021/jm049549p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine