Compound Detail
CHEMBL104538
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Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL104538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHRJLZLPJSUIDV-KECWCRPSSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
4.13
ALogP
5
HBA
4
HBD
120.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
EC50 1 meas. best 6.5
Ki 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| MT4 CHEMBL388 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.45 | 6.45 | 357.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.46 | 4.46 | 34400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 2.1 | nM | 8.68 | Inhibition of HIV-1 NL4-3 wild type protease expressed in Escherichia coli prein... | 24128815 |
| Unchecked | IC50 | = | 6.8 | nM | 8.17 | Inhibition of HIV-1 multidrug-resistant protease 769 preincubated for 20 mins by... | 24128815 |
| MT4 | EC50 | = | 320.0 | nM | 6.5 | Antiviral activity against the cytopathic effects of HIV IIIB in MT-4 cells was ... | 12372511 |
| Plasmepsin II | Ki | = | 357.0 | nM | 6.45 | Inhibition of Plasmodium falciparum plasmepsin-2 | 20438064 |
| Plasmodium falciparum | IC50 | = | 5000.0 | nM | 5.3 | Antiplasmodial activity against Plasmodium falciparum 3D7 trophozoites infected ... | 20438064 |
| MT4 | IC50 | = | 34400.0 | nM | 4.46 | Cytotoxicity against MT-4 cells | 12372511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372511 | 10.1016/s0960-894x(02)00643-1 | MT4 | 2 |
| 24128815 | 10.1016/j.bmc.2013.09.045 | Unchecked | 2 |
| 12372511 | 10.1016/s0960-894x(02)00643-1 | Human immunodeficiency virus type 1 protease | 1 |
| 20438064 | 10.1021/jm100233b | Plasmepsin II | 1 |
| 20438064 | 10.1021/jm100233b | Unchecked | 1 |
| 20438064 | 10.1021/jm100233b | Plasmodium falciparum | 1 |
| 24128815 | 10.1016/j.bmc.2013.09.045 | Protease | 1 |
Data from ChEMBL 36 via Core Engine