Compound Detail
CHEMBL5436858
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Basic Information
| ChEMBL ID | CHEMBL5436858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRNHMXNGRJVTOO-OWOJBTEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
1.97
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human HT-29 cells incubated for 24 hrs by MTT assay | 36463729 |
| MIA PaCa-2 | IC50 | = | 79000.0 | nM | 4.1 | Cytotoxicity against human MIA PaCa-2 cells incubated for 24 hrs by MTT assay | 36463729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36463729 | 10.1016/j.ejmech.2022.114962 | HT-29 | 1 |
| 36463729 | 10.1016/j.ejmech.2022.114962 | MIA PaCa-2 | 1 |
| 36463729 | 10.1016/j.ejmech.2022.114962 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine