Compound Detail
CHEMBL2113938
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Basic Information
| ChEMBL ID | CHEMBL2113938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBBWTVGRVHTTDD-MOSHPQCFSA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
6.00
ALogP
4
HBA
1
HBD
46.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.7 | 7.8325 | 2.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CLint | 7.0 | uL min-1 mg-1 | Homo sapiens |
| T1/2 | 4.167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2.0 | nM | 8.7 | OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from... | - |
| Plasmodium falciparum | IC50 | = | 4.0 | nM | 8.4 | OSM: Late stage gametocytes. IC50 values determined from 21 point dose response ... | - |
| Plasmodium falciparum | IC50 | = | 29.0 | nM | 7.54 | OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... | - |
| Plasmodium falciparum | IC50 | = | 205.0 | nM | 6.69 | OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2113921 | ADMET | 5 |
| - | 10.6019/CHEMBL2113921 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3832881 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL3832881 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL3832881 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL3832881 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL3832881 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL3832881 | Candida albicans | 1 |
| - | 10.6019/CHEMBL3832881 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine