Compound Detail
CHEMBL228067
BNIPDAOCT Enter ChEMBL ID:
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O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL228067 |
| Name | BNIPDAOCT |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPQBNDHJFSLKCI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
6.19
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.5 | 5.355 | 3200.0 | 2 |
| Putative silent information regulator 2 CHEMBL2311240 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 780.0 | nM | 6.11 | Cytotoxicity activity against Leishmania infantum after 72 hrs by MTT assay | 17010616 |
| Caco-2 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity activity against Caco-2 cells after 48 by MTT assay | 17010616 |
| Caco-2 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity activity against Caco-2 cells after 24 by MTT assay | 17010616 |
| Putative silent information regulator 2 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of Leishmania infantum SIR2RP1 | 23220641 |
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 |
| 23220641 | 10.1016/j.ejmech.2012.11.014 | Putative silent information regulator 2 | 1 |
Data from ChEMBL 36 via Core Engine