Compound Detail
CHEMBL4555968
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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4555968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGXVVRIYCSLFHI-WAXNDSDYSA-N |
| Parent Compound | CHEMBL4595559 |
| Active Moiety | CHEMBL4595559 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
771.0
MW (Da)
5.29
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.26 | 7.025 | 55.0 | 2 |
| Falcipain 2 CHEMBL5800 | IC50 | 6.34 | 6.34 | 455.0 | 1 |
| Cysteine protease falcipain-3 CHEMBL1697661 | IC50 | 6.26 | 6.26 | 547.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 55.0 | nM | 7.26 | Antimalarial activity against synchronized ring stage CQ-resistant Plasmodium fa... | 31062592 |
| Plasmodium falciparum | IC50 | = | 164.0 | nM | 6.79 | Antimalarial activity against synchronized ring stage CQ-sensitive Plasmodium fa... | 31062592 |
| Falcipain 2 | IC50 | = | 455.0 | nM | 6.34 | Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 resid... | 31062592 |
| Cysteine protease falcipain-3 | IC50 | = | 547.0 | nM | 6.26 | Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residu... | 31062592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31062592 | 10.1021/acs.jmedchem.9b00504 | Plasmodium falciparum | 2 |
| 31062592 | 10.1021/acs.jmedchem.9b00504 | Cysteine protease falcipain-3 | 1 |
| 31062592 | 10.1021/acs.jmedchem.9b00504 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine