Compound Detail
CHEMBL538481
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Cl.Cl.N=C(NCc1ccccc1)c1ccc(N2CCN(c3ccc(C(=N)NCc4ccccc4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL538481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPPFCKKBKHBIPV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL534421 |
| Active Moiety | CHEMBL534421 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
5.24
ALogP
4
HBA
4
HBD
78.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.22 | 7.274 | 6.0 | 5 |
| A549 CHEMBL392 | IC50 | 6.21 | 6.21 | 619.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.0 | nM | 8.22 | In vitro antiparasitic activity against chloroquine-sensitive Plasmodium falcipa... | 15115412 |
| Plasmodium falciparum | IC50 | = | 18.0 | nM | 7.75 | In vitro antiparasitic activity against chloroquine-resistant Plasmodium falcipa... | 15115412 |
| Plasmodium falciparum | IC50 | = | 101.0 | nM | 7.0 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... | 17533134 |
| 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 |
| A549 | IC50 | = | 619.0 | nM | 6.21 | Cytotoxicity against human lung cell carcinoma A549 cell line | 15115412 |
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