Compound Detail
CHEMBL5195793
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O[C@@H](CNCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
Basic Information
| ChEMBL ID | CHEMBL5195793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRTKZXLZFHJCTQ-MHZLTWQESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
6.30
ALogP
5
HBA
2
HBD
51.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.35 | 7.235 | 45.1 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 45.1 | nM | 7.35 | Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... | 34782182 |
| Plasmodium falciparum | IC50 | = | 76.5 | nM | 7.12 | Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... | 34782182 |
| HepG2 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 34782182 |
| THP-1 | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human THP-1 cells assessed as reduction in cell viability i... | 34782182 |
| CHO | IC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against Chinese hamster CHO cells assessed as reduction in cell via... | 34782182 |
| HFF | IC50 | = | 13900.0 | nM | 4.86 | Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... | 34782182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34782182 | 10.1016/j.ejmech.2021.113981 | ADMET | 4 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | Plasmodium falciparum | 2 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | Unchecked | 1 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | HepG2 | 1 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | CHO | 1 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | THP-1 | 1 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | HFF | 1 |
Data from ChEMBL 36 via Core Engine