Compound Detail
CHEMBL2414248
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Basic Information
| ChEMBL ID | CHEMBL2414248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BANKRNWBGKQIKO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
483.7
MW (Da)
7.25
ALogP
4
HBA
0
HBD
58.6
PSA (Ų)
0.10
QED
1
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.35 | 4.35 | 44300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.25 | 4.25 | 55700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.13 | 4.13 | 73200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 13800.0 | nM | 4.86 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay | 23792315 |
| MDA-MB-231 | IC50 | = | 44300.0 | nM | 4.35 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 23792315 |
| HeLa | IC50 | = | 55700.0 | nM | 4.25 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 23792315 |
| A549 | IC50 | = | 73200.0 | nM | 4.13 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 23792315 |
| MCF7 | IC50 | = | 76000.0 | nM | 4.12 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 23792315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23891181 | 10.1016/j.bmcl.2013.06.096 | Candida albicans | 6 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | Nakaseomyces glabratus | 2 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | Pichia kudriavzevii | 2 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | Aspergillus fumigatus | 2 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | Cryptococcus neoformans | 2 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | CCRF-CEM | 1 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | Vero | 1 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | HepG2 | 1 |
| 23891181 | 10.1016/j.bmcl.2013.06.096 | ADMET | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | Unchecked | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | HeLa | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | A549 | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | MCF7 | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | MDA-MB-231 | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | HUVEC | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | Candida albicans | 1 |
| 23792315 | 10.1016/j.ejmech.2013.05.033 | Acanthamoeba lugdunensis | 1 |
Data from ChEMBL 36 via Core Engine