Compound Detail
CHEMBL221027
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Basic Information
| ChEMBL ID | CHEMBL221027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACLPOFUIYHXBHE-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
312.8
MW (Da)
3.52
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.51
IC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Leishmania donovani CHEMBL367 | EC50 | 4.8 | 4.8 | 15848.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 3100.0 | nM | 5.51 | Induction of VEGF in HEK293 cells by ELISA | 16931007 |
| Egl nine homolog 1 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human EGLN1 | 16931007 |
| THP-1 | EC50 | = | 6309.57 | nM | 5.2 | Toxicity in human THP1 cells assessed as reduction in cell viability | 32663005 |
| Leishmania donovani | EC50 | = | 15848.93 | nM | 4.8 | Antileishmanial activity against Leishmania donovani amastigotes infected in hum... | 32663005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663005 | 10.1021/acs.jmedchem.0c00705 | No relevant target | 2 |
| 16931007 | 10.1016/j.bmcl.2006.08.040 | Egl nine homolog 1 | 1 |
| 16931007 | 10.1016/j.bmcl.2006.08.040 | HEK293 | 1 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | Leishmania donovani | 1 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | THP-1 | 1 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine