Compound Detail
CHEMBL585793
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL585793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDJRRLCZCHXFJP-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
5.28
ALogP
4
HBA
1
HBD
31.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.77
EC50 2 meas. best 7.18
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.77 | 7.77 | 17.0 | 1 |
| HSP90 CHEMBL1795086 | Kd | 7.57 | 6.06 | 27.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.18 | 6.92 | 65.7 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.44 | 5.44 | 3599.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 17.0 | nM | 7.77 | Binding affinity to Plasmodium falciparum GRP94 nucleotide binding domain by SPR... | 29754074 |
| HSP90 | Kd | = | 27.0 | nM | 7.57 | Binding affinity to Plasmodium falciparum HSP90 nucleotide binding domain by SPR... | 29754074 |
| Plasmodium falciparum | EC50 | = | 65.7 | nM | 7.18 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | IC50 | = | 82.0 | nM | 7.09 | Antimalarial activity against Plasmodium falciparum NF54 infected in human eryth... | 27312008 |
| Plasmodium falciparum | EC50 | = | 217.8 | nM | 6.66 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| L6 | IC50 | = | 3599.0 | nM | 5.44 | Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay | 27312008 |
| HSP90 | Kd | = | 28100.0 | nM | 4.55 | Binding affinity to recombinant Plasmodium falciparum Hsp90 expressed in Escheri... | 27312008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 29754074 | 10.1016/j.ejmech.2018.04.038 | HSP90 | 2 |
| 29754074 | 10.1016/j.ejmech.2018.04.038 | Unchecked | 2 |
| 27312008 | 10.1021/acs.jmedchem.6b00591 | HSP90 | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 27312008 | 10.1021/acs.jmedchem.6b00591 | Heat shock protein HSP 90-beta | 1 |
| 27312008 | 10.1021/acs.jmedchem.6b00591 | Unchecked | 1 |
| 27312008 | 10.1021/acs.jmedchem.6b00591 | L6 | 1 |
| 27312008 | 10.1021/acs.jmedchem.6b00591 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine