Compound Detail
CHEMBL2177353
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Basic Information
| ChEMBL ID | CHEMBL2177353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODMBPNLTEDZJOK-ZROIWOOFSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
301.1
MW (Da)
4.07
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.22 | 6.0275 | 600.0 | 4 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... | 27994737 |
| NON-PROTEIN TARGET | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 27994737 |
| NON-PROTEIN TARGET | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against HEK293T cells assessed as cells growth inhibition after 48 ... | 27994737 |
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against African green monkey Vero cells assessed as cells growth in... | 27994737 |
| Plasmodium falciparum | IC50 | = | 3210.0 | nM | 5.49 | Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... | 24813880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994737 | 10.1021/acsmedchemlett.6b00242 | NON-PROTEIN TARGET | 10 |
| 24813880 | 10.1016/j.ejmech.2014.04.076 | Unchecked | 2 |
| - | 10.1039/C5MD00164A | Neutrophil elastase | 2 |
| 22929231 | 10.1016/j.bmcl.2012.08.017 | MCF7 | 1 |
| 22929231 | 10.1016/j.bmcl.2012.08.017 | MDA-MB-231 | 1 |
| 22929231 | 10.1016/j.bmcl.2012.08.017 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 24813880 | 10.1016/j.ejmech.2014.04.076 | Plasmodium falciparum | 1 |
| 24813880 | 10.1016/j.ejmech.2014.04.076 | HEK-293T | 1 |
| - | 10.1039/C5MD00164A | HEK293 | 1 |
| 27994737 | 10.1021/acsmedchemlett.6b00242 | DNA topoisomerase 2-alpha | 1 |
| 27994737 | 10.1021/acsmedchemlett.6b00242 | Molecular identity unknown | 1 |
| 27994737 | 10.1021/acsmedchemlett.6b00242 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine