Compound Detail
CHEMBL53592
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Basic Information
| ChEMBL ID | CHEMBL53592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQGKKNVBQGAZPP-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
-0.61
ALogP
4
HBA
1
HBD
92.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.25
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36193.26 | ng.hr.mL-1 | Mus musculus |
| Cmax | 198500.0 | nM | Mus musculus |
| T1/2 | 0.5683 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SCC-7 | IC50 | = | 5600.0 | nM | 5.25 | Inhibitory concentration against murine SCCVII cell line under hypoxic condition | 12502371 |
| HT-29 | IC50 | = | 12900.0 | nM | 4.89 | Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypo... | 12502371 |
| HT-29 | IC50 | = | 12900.0 | nM | 4.89 | Cytotoxicity against human HT29 cells under hypoxic conditions after 4 hrs | 18001018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18001018 | 10.1021/jm070670g | HT-29 | 7 |
| 12502371 | 10.1021/jm020367+ | NON-PROTEIN TARGET | 5 |
| 18001018 | 10.1021/jm070670g | Mus musculus | 4 |
| 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 |
| 18001018 | 10.1021/jm070670g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine