Compound Detail
CHEMBL5630121
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
COc1cccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
Basic Information
| ChEMBL ID | CHEMBL5630121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHOLRXRVDNMZAR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
6.53
ALogP
5
HBA
1
HBD
48.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.28 | 5.88 | 530.0 | 2 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Falcipain-3 CHEMBL1250373 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.48 | 4.48 | 32900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 530.0 | nM | 6.28 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 37321109 |
| Plasmodium falciparum | IC50 | = | 3290.0 | nM | 5.48 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... | 37321109 |
| Falcipain 2 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincu... | 37321109 |
| Falcipain-3 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincu... | 37321109 |
| Unchecked | IC50 | = | 32900.0 | nM | 4.48 | Cytotoxicity against human A5489 cells incubated for 24 hrs by MTT assay | 37321109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37321109 | 10.1016/j.ejmech.2023.115564 | Plasmodium falciparum | 3 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Falcipain 2 | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Falcipain-3 | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | ADMET | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Unchecked | 1 |
| 37321109 | 10.1016/j.ejmech.2023.115564 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine