Compound Detail
CHEMBL599936
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CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL599936 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | TZODYIWCRGWHQB-TZNCUMHOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
0.57
ALogP
7
HBA
5
HBD
145.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.79
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.79 | 6.79 | 163.6 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 163.6 | nM | 6.79 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Human immunodeficiency virus 1 | IC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against HIV-1 SF162 infected in TZM-bl cells after 2 days by ... | 26711143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 26711143 | 10.1016/j.bmcl.2015.12.005 | ADMET | 1 |
| 26711143 | 10.1016/j.bmcl.2015.12.005 | Human immunodeficiency virus 1 | 1 |
| 26711143 | 10.1016/j.bmcl.2015.12.005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine