Compound Detail
CHEMBL426999
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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(CCc2ccccc2)o1
Basic Information
| ChEMBL ID | CHEMBL426999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUOPKDFMTMTPAS-YOCJRYFPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
707.4
MW (Da)
3.61
ALogP
9
HBA
4
HBD
147.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 2900.0 | nM | 5.54 | Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3... | 16162010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16162010 | 10.1021/jm050463l | Plasmepsin I | 1 |
| 16162010 | 10.1021/jm050463l | Plasmepsin II | 1 |
| 16162010 | 10.1021/jm050463l | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine