Compound Detail
CHEMBL268910
BNIPDETA 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
O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCNCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL268910 |
| Name | BNIPDETA |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCTQSPKGLHYWMF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
3.43
ALogP
7
HBA
3
HBD
110.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.13 | 6.13 | 740.0 | 2 |
| Caco-2 CHEMBL614058 | IC50 | 4.66 | 4.655 | 21700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 740.0 | nM | 6.13 | Cytotoxicity activity against Leishmania infantum after 72 hrs by MTT assay | 17010616 |
| Leishmania infantum | IC50 | = | 740.0 | nM | 6.13 | Antiprotozoal activity against Leishmania infantum MHOM/MA671TMAP263 strain | 28886510 |
| Caco-2 | IC50 | = | 21700.0 | nM | 4.66 | Cytotoxicity activity against Caco-2 cells after 24 by MTT assay | 17010616 |
| Caco-2 | IC50 | = | 22300.0 | nM | 4.65 | Cytotoxicity activity against Caco-2 cells after 48 by MTT assay | 17010616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17010616 | 10.1016/j.bmc.2006.09.031 | Caco-2 | 2 |
| 17010616 | 10.1016/j.bmc.2006.09.031 | Leishmania infantum | 1 |
| 28886510 | 10.1016/j.ejmech.2017.08.014 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine