Compound Detail
CHEMBL539612
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CC(C)/N=C(/N)c1ccc(N2CCN(c3ccc(/C(N)=N\C(C)C)cc3)CC2)cc1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL539612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFQBCEQCKYCOTF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL535436 |
| Active Moiety | CHEMBL535436 |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
3.24
ALogP
4
HBA
2
HBD
83.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.4 | 7.302 | 4.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4.0 | nM | 8.4 | In vitro antiparasitic activity against chloroquine-sensitive Plasmodium falcipa... | 15115412 |
| Plasmodium falciparum | IC50 | = | 8.0 | nM | 8.1 | In vitro antiparasitic activity against chloroquine-resistant Plasmodium falcipa... | 15115412 |
| Plasmodium falciparum | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibitory concentration against chloroquine-sensitive Plasmodium falci... | 15026037 |
| Plasmodium falciparum | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibitory concentration against chloroquine-resistant Plasmodium falci... | 15026037 |
| Plasmodium falciparum | IC50 | = | 245.0 | nM | 6.61 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... | 17533134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026037 | 10.1016/j.bmcl.2004.01.070 | Plasmodium falciparum | 2 |
| 15115412 | 10.1021/jm030545e | Plasmodium falciparum | 2 |
| 15026037 | 10.1016/j.bmcl.2004.01.070 | Histidine-rich protein PFHRP-II | 1 |
| 15115412 | 10.1021/jm030545e | A549 | 1 |
| 15115412 | 10.1021/jm030545e | Calf thymus DNA | 1 |
| 15115412 | 10.1021/jm030545e | Nucleic Acid | 1 |
| 17533134 | 10.1016/j.bmc.2007.05.034 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine