Compound Detail
CHEMBL268909
BNIPDADEC Enter ChEMBL ID:
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O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL268909 |
| Name | BNIPDADEC |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRFJIXKRVLEPHN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
6.97
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caco-2 CHEMBL614058 | IC50 | 6.44 | 6.275 | 360.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.56 | 5.555 | 2770.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.48 | 5.395 | 3320.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caco-2 | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity activity against Caco-2 cells after 48 by MTT assay | 17010616 |
| Caco-2 | IC50 | = | 770.0 | nM | 6.11 | Cytotoxicity activity against Caco-2 cells after 24 by MTT assay | 17010616 |
| ADMET | IC50 | = | 2770.0 | nM | 5.56 | Cytotoxicity against human MCF10A cells after 24 hrs by MTT assay | 20064676 |
| ADMET | IC50 | = | 2820.0 | nM | 5.55 | Cytotoxicity against human MCF10A cells after 48 hrs by MTT assay | 20064676 |
| MDA-MB-231 | IC50 | = | 3320.0 | nM | 5.48 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 20064676 |
| MDA-MB-231 | IC50 | = | 4850.0 | nM | 5.31 | Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay | 20064676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17010616 | 10.1016/j.bmc.2006.09.031 | Caco-2 | 2 |
| 20064676 | 10.1016/j.ejmech.2009.12.047 | Nucleic Acid | 2 |
| 20064676 | 10.1016/j.ejmech.2009.12.047 | MDA-MB-231 | 2 |
| 20064676 | 10.1016/j.ejmech.2009.12.047 | ADMET | 2 |
| 17010616 | 10.1016/j.bmc.2006.09.031 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine