Compound Detail
CHEMBL3325606
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Basic Information
| ChEMBL ID | CHEMBL3325606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQIBUEJFBWULLL-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
2.91
ALogP
5
HBA
1
HBD
93.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.25
EC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Plasmodium yoelii CHEMBL612889 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
| Plasmodium yoelii CHEMBL612889 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.13 | 7.13 | 74.0 | 1 |
| Plasmodium cynomolgi CHEMBL613883 | IC50 | 6.72 | 6.65 | 190.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4337.8 | ng.hr.mL-1 | Mus musculus |
| CL | 39.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 8300.0 | nM | Mus musculus |
| F | 51.6 | % | Mus musculus |
| T1/2 | 0.95 | hr | Mus musculus |
| T1/2 | 1.35 | hr | Mus musculus |
| T1/2 | 0.62 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | EC50 | = | 56.0 | nM | 7.25 | Antiplasmodial activity against Plasmodium yoelii infected in liver cells assess... | 25147599 |
| Plasmodium falciparum | IC50 | = | 56.0 | nM | 7.25 | Antiplasmodial activity against schizont blood stage Plasmodium falciparum | 25147620 |
| Plasmodium yoelii | IC50 | = | 62.0 | nM | 7.21 | Antiplasmodial activity against blood stage schizont Plasmodium yoelii | 25147620 |
| Plasmodium falciparum | EC50 | = | 74.0 | nM | 7.13 | Antiplasmodial activity against Plasmodium falciparum infected in human blood ce... | 25147599 |
| Plasmodium cynomolgi | IC50 | = | 190.0 | nM | 6.72 | Antiplasmodial activity against schizont liver stage Plasmodium cynomolgi | 25147620 |
| Plasmodium cynomolgi | IC50 | = | 260.0 | nM | 6.58 | Antiplasmodial activity against hypnozoite liver stage Plasmodium cynomolgi | 25147620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147620 | 10.1021/ml500244m | Mus musculus | 8 |
| 25147620 | 10.1021/ml500244m | Plasmodium cynomolgi | 2 |
| 25147620 | 10.1021/ml500244m | No relevant target | 1 |
| 25147620 | 10.1021/ml500244m | Plasmodium yoelii | 1 |
| 25147620 | 10.1021/ml500244m | Plasmodium falciparum | 1 |
| 25147620 | 10.1021/ml500244m | ADMET | 1 |
| 25147620 | 10.1021/ml500244m | Liver | 1 |
| 25147620 | 10.1021/ml500244m | Plasmodium berghei | 1 |
| 25147599 | 10.1021/ml500218k | Plasmodium falciparum | 1 |
| 25147599 | 10.1021/ml500218k | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine