Compound Detail
CHEMBL3234416
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Basic Information
| ChEMBL ID | CHEMBL3234416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWTZIZCUKHLGJW-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.00
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.24
Kd 2 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.24 | 5.24 | 5752.0 | 1 |
| HSP90 CHEMBL1795086 | Kd | 4.85 | 4.85 | 14100.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.78 | 4.78 | 16500.0 | 1 |
| Heat-shock protein CHEMBL4296306 | IC50 | 4.51 | 4.51 | 31100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.21 | 4.21 | 61200.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5752.0 | nM | 5.24 | Antiplasmodial activity against Plasmodium falciparum NF54 infected in human ery... | 24580531 |
| HSP90 | Kd | = | 14100.0 | nM | 4.85 | Binding affinity to N-terminal FLAG-tagged Plasmodium falciparum recombinant HSP... | 24580531 |
| Unchecked | Kd | = | 16500.0 | nM | 4.78 | Binding affinity to N-terminal FLAG-tagged Plasmodium falciparum recombinant HSP... | 24580531 |
| Heat-shock protein | IC50 | = | 31100.0 | nM | 4.51 | Inhibition of Plasmodium falciparum HSP90 K313Q mutant expressed in yeast assess... | 24580531 |
| Unchecked | IC50 | = | 61200.0 | nM | 4.21 | Inhibition of Plasmodium falciparum HSP90 ISG-LGA mutant expressed in yeast asse... | 24580531 |
| L6 | IC50 | = | 63000.0 | nM | 4.2 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24580531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24580531 | 10.1021/jm401801t | Unchecked | 3 |
| 24580531 | 10.1021/jm401801t | Heat-shock protein | 1 |
| 24580531 | 10.1021/jm401801t | Heat shock protein HSP 90-beta | 1 |
| 24580531 | 10.1021/jm401801t | Heat shock protein HSP 90-alpha | 1 |
| 24580531 | 10.1021/jm401801t | HSP90 | 1 |
| 24580531 | 10.1021/jm401801t | Plasmodium falciparum | 1 |
| 24580531 | 10.1021/jm401801t | L6 | 1 |
Data from ChEMBL 36 via Core Engine