Compound Detail
CHEMBL221919
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Basic Information
| ChEMBL ID | CHEMBL221919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMWBKAUZVALSTD-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
3.06
ALogP
4
HBA
2
HBD
86.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NALM-6 CHEMBL614187 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 5.51 | 5.51 | 3070.0 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4070.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4089.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.00049 | mg/ng/ml/hr | Mus musculus |
| MRT | 0.458 | hr | Mus musculus |
| T1/2 | 2.068 | hr | Homo sapiens |
| T1/2 | 2.612 | hr | Mus musculus |
| T1/2 | 1.39 | hr | Mus musculus |
| Vz | 0.00098 | mg/ng/ml | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NALM-6 | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... | 31253529 |
| HEK293 | EC50 | = | 140.0 | nM | 6.85 | Induction of VEGF in HEK293 cells by ELISA | 16931007 |
| Jurkat | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... | 31253529 |
| HL-60 | IC50 | = | 370.0 | nM | 6.43 | Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... | 31253529 |
| KG-1 | IC50 | = | 2320.0 | nM | 5.63 | Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... | 31253529 |
| Bone marrow cell | IC50 | = | 3070.0 | nM | 5.51 | Cytotoxicity against human bone marrow cells incubated for 3 days by CellTiter-G... | 31253529 |
| Egl nine homolog 1 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human EGLN1 | 16931007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31253529 | 10.1016/j.bmcl.2019.06.023 | ADMET | 9 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | HL-60 | 6 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | Unchecked | 2 |
| 16931007 | 10.1016/j.bmcl.2006.08.040 | Egl nine homolog 1 | 1 |
| 16931007 | 10.1016/j.bmcl.2006.08.040 | HEK293 | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | KG-1 | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | Jurkat | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | NALM-6 | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | Bone marrow cell | 1 |
Data from ChEMBL 36 via Core Engine