Compound Detail
CHEMBL1807750
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O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1807750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMNOAIKCXPLTOQ-RKEDLRMNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.74
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.0 | 5.9567 | 1000.0 | 3 |
| KB CHEMBL398 | IC50 | 5.08 | 5.08 | 8360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1000.0 | nM | 6.0 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 | 21705220 |
| Plasmodium falciparum | IC50 | = | 1130.0 | nM | 5.95 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | 21705220 |
| Plasmodium falciparum | IC50 | = | 1210.0 | nM | 5.92 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 21705220 |
| KB | IC50 | = | 8360.0 | nM | 5.08 | Cytotoxicity against human KB cells assessed as growth inhibition | 21705220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21705220 | 10.1016/j.bmcl.2011.05.119 | Plasmodium falciparum | 3 |
| 21705220 | 10.1016/j.bmcl.2011.05.119 | KB | 3 |
Data from ChEMBL 36 via Core Engine