Compound Detail
CHEMBL2094455
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2094455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMDHNWTYSTVILC-RQZCQDPDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
2.03
ALogP
4
HBA
3
HBD
90.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.57
EC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... | 23306052 |
| Trypanosoma brucei brucei | IC50 | = | 2680.0 | nM | 5.57 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... | 23306052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23306052 | 10.1016/j.bmc.2012.12.012 | Human immunodeficiency virus type 1 integrase | 2 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | Human immunodeficiency virus 1 | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | Unchecked | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | HCT-116 | 1 |
| 38306882 | 10.1016/j.bmc.2024.117610 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine