Compound Detail
CHEMBL4448276
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Basic Information
| ChEMBL ID | CHEMBL4448276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYHZLAWJLRYFIB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
5.39
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | EC50 | 6.22 | 6.22 | 603.0 | 1 |
| NALM-6 CHEMBL614187 | EC50 | 6.22 | 6.22 | 604.0 | 1 |
| KOPN-8 CHEMBL4296456 | EC50 | 5.96 | 5.96 | 1110.0 | 1 |
| SUP-B15 CHEMBL4296498 | EC50 | 5.88 | 5.88 | 1320.0 | 1 |
| B-ALL CHEMBL4483287 | EC50 | 5.33 | 5.33 | 4650.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.08 | 5.08 | 8360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.76 | mL.min-1.kg-1 | Mus musculus |
| CL | 24.28 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 3.41 | hr | Mus musculus |
| T1/2 | 0.86 | hr | Homo sapiens |
| T1/2 | 48.0 | hr | - |
| T1/2 | 48.0 | hr | Mus musculus |
| T1/2 | 48.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NALM-6 | EC50 | = | 604.0 | nM | 6.22 | Antiproliferative activity against human NALM6 assessed as reduction in cell via... | 30611980 |
| MV4-11 | EC50 | = | 603.0 | nM | 6.22 | Antiproliferative activity against human MV411 assessed as reduction in cell via... | 30611980 |
| KOPN-8 | EC50 | = | 1110.0 | nM | 5.96 | Antiproliferative activity against human KOPN8 assessed as reduction in cell via... | 30611980 |
| SUP-B15 | EC50 | = | 1320.0 | nM | 5.88 | Antiproliferative activity against human SUP-B15 assessed as reduction in cell v... | 30611980 |
| B-ALL | EC50 | = | 4650.0 | nM | 5.33 | Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... | 30611980 |
| K562 | EC50 | = | 8360.0 | nM | 5.08 | Antiproliferative activity against human K562 assessed as reduction in cell viab... | 30611980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30611980 | 10.1016/j.ejmech.2018.12.059 | ADMET | 11 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | SUP-B15 | 8 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | KOPN-8 | 6 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | B-ALL | 3 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | No relevant target | 3 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | MDA-MB-231 | 2 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | NALM-6 | 1 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | UoC-B1 | 1 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | MV4-11 | 1 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | K562 | 1 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | Unchecked | 1 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | BJ | 1 |
| 30611980 | 10.1016/j.ejmech.2018.12.059 | SUM149PT | 1 |
Data from ChEMBL 36 via Core Engine