Compound Detail
CHEMBL1852652
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Basic Information
| ChEMBL ID | CHEMBL1852652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCPQVXLDVBEGMQ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.74
ALogP
2
HBA
1
HBD
43.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.62
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Interleukin-1 receptor antagonist protein CHEMBL4523191 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.19 | 5.07 | 6500.0 | 2 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 50.0 | nM | 7.3 | Inhibition of recombinant Plasmodium falciparum A-M1 assessed as inhibition cons... | 33534577 |
| Interleukin-1 receptor antagonist protein | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant IRAP expressed in baculovirus infected Sf9 cells... | 39011823 |
| Plasmodium falciparum | IC50 | = | 6500.0 | nM | 5.19 | Antimalarial activity against Plasmodium falciparum chloroquine-resistant FcB1 C... | 33534577 |
| Plasmodium falciparum | IC50 | = | 11200.0 | nM | 4.95 | Antimalarial activity against Plasmodium falciparum 3D7 CQ-sensitive assessed as... | 33534577 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cell... | 39011823 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cell... | 39011823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33534577 | 10.1021/acs.jmedchem.0c01721 | Unchecked | 2 |
| 33534577 | 10.1021/acs.jmedchem.0c01721 | Plasmodium falciparum | 2 |
| 33534577 | 10.1021/acs.jmedchem.0c01721 | ADMET | 2 |
| 33534577 | 10.1021/acs.jmedchem.0c01721 | Plasmodium chabaudi | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 1 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Endoplasmic reticulum aminopeptidase 2 | 1 |
| 39011823 | 10.1021/acs.jmedchem.4c00840 | Interleukin-1 receptor antagonist protein | 1 |
Data from ChEMBL 36 via Core Engine