Compound Detail
CHEMBL174325
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Basic Information
| ChEMBL ID | CHEMBL174325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEQDCNWQIQWINZ-KPJFUTMLSA-M |
| Parent Compound | CHEMBL1181502 |
| Active Moiety | CHEMBL1181502 |
5
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
1.89
ALogP
5
HBA
0
HBD
29.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.4 | 7.99 | 4.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.05 | 5.935 | 900.0 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.28 | 5.28 | 5200.0 | 1 |
| FM3A CHEMBL614297 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 4.0 | nM | 8.4 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum FCR-... | 33479627 |
| Plasmodium falciparum | EC50 | = | 26.0 | nM | 7.58 | In vitro antimalarial activity against chloroquine-sensitive Plasmodium falcipar... | 11855978 |
| Unchecked | EC50 | = | 900.0 | nM | 6.05 | Inhibition of HSP70 in human HeLa C3 cells overexpressing tau protein assessed a... | 33139110 |
| Unchecked | EC50 | = | 1500.0 | nM | 5.82 | Inhibition of HSP70 in human SK-N-BE(2)-M17 cells overexpressing tau protein ass... | 33139110 |
| MDA-MB-231 | EC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 24312699 |
| MCF7 | EC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 24312699 |
| FM3A | EC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against mouse mammary tumor FM3A cells representing a model of host | 11855978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33139110 | 10.1016/j.ejmech.2020.112915 | Unchecked | 4 |
| 11855978 | 10.1021/jm0155704 | FM3A | 2 |
| 11855978 | 10.1021/jm0155704 | Plasmodium falciparum | 1 |
| 24312699 | 10.1021/ml400204n | ADMET | 1 |
| 24312699 | 10.1021/ml400204n | MEF | 1 |
| 24312699 | 10.1021/ml400204n | MCF7 | 1 |
| 24312699 | 10.1021/ml400204n | MDA-MB-231 | 1 |
| 33479627 | 10.1039/c9md00479c | Plasmodium falciparum | 1 |
| 33479627 | 10.1039/c9md00479c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine