Compound Detail
CHEMBL4870469
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Cc1cc(CNC(C)(C)C)c(O)c(Nc2nc3cc(F)c(F)cc3n2Cc2ccc(C(F)(F)F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4870469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTJDNGXBCNYPOB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
7.03
ALogP
5
HBA
3
HBD
62.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.82 | 6.5667 | 150.0 | 3 |
| CHO CHEMBL613853 | IC50 | 5.0 | 5.0 | 10040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 150.0 | nM | 6.82 | Antimalarial activity against asexual blood stage multi drug-resistant Plasmodiu... | 33844521 |
| Plasmodium falciparum | IC50 | = | 250.0 | nM | 6.6 | Antimalarial activity against asexual blood stage drug-sensitive Plasmodium falc... | 33844521 |
| Plasmodium falciparum | IC50 | = | 520.0 | nM | 6.28 | Antiplasmodial activity against asexual stage (I/III) Plasmodium falciparum NF54... | 33844521 |
| CHO | IC50 | = | 10040.0 | nM | 5.0 | Cytotoxicity against CHO cells assessed as inhibition of cell viability by MTT a... | 33844521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Plasmodium falciparum | 7 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | ADMET | 4 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Unchecked | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | CHO | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine