Compound Detail
CHEMBL5272240
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C[C@H]1COC(c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)=N1
Basic Information
| ChEMBL ID | CHEMBL5272240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGHBTDIMHQVQEC-QHCPKHFHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
5.24
ALogP
7
HBA
1
HBD
78.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.13 | 6.855 | 74.0 | 2 |
| CHO CHEMBL613853 | IC50 | 4.41 | 4.41 | 38900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 74.0 | nM | 7.13 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... | 36507890 |
| Plasmodium falciparum | IC50 | = | 263.0 | nM | 6.58 | Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 inc... | 36507890 |
| CHO | IC50 | = | 38900.0 | nM | 4.41 | Cytotoxicity against CHO cells measured after 48 hrs by MTT assay | 36507890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36507890 | 10.1021/acs.jmedchem.2c01516 | Plasmodium falciparum | 3 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | No relevant target | 1 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | CHO | 1 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine