Compound Detail
CHEMBL4442658
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Basic Information
| ChEMBL ID | CHEMBL4442658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHEPPWCSCVRWJV-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
5.59
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KOPN-8 CHEMBL4296456 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| SUP-B15 CHEMBL4296498 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| B-ALL CHEMBL4483287 | EC50 | 6.2 | 6.155 | 635.0 | 2 |
| MV4-11 CHEMBL613835 | EC50 | 6.14 | 6.14 | 716.0 | 1 |
| NALM-6 CHEMBL614187 | EC50 | 5.37 | 5.37 | 4240.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.08 | 5.08 | 8346.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.52 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.85 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 5.44 | hr | Mus musculus |
| T1/2 | 3.56 | 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 |
|---|---|---|---|---|---|---|---|
| KOPN-8 | EC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human KOPN8 assessed as reduction in cell via... | 30611980 |
| SUP-B15 | EC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human SUP-B15 assessed as reduction in cell v... | 30611980 |
| B-ALL | EC50 | = | 635.0 | nM | 6.2 | Antiproliferative activity against mouse B-ALL cells expressing wild type BCR-AB... | 30611980 |
| MV4-11 | EC50 | = | 716.0 | nM | 6.14 | Antiproliferative activity against human MV411 assessed as reduction in cell via... | 30611980 |
| B-ALL | EC50 | = | 784.0 | nM | 6.11 | Antiproliferative activity against mouse B-ALL BCR-ABL double knockout cells ass... | 30611980 |
| NALM-6 | EC50 | = | 4240.0 | nM | 5.37 | Antiproliferative activity against human NALM6 assessed as reduction in cell via... | 30611980 |
| BJ | EC50 | = | 8346.0 | nM | 5.08 | Antiproliferative activity against human BJ assessed as cell viability after 72 ... | 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 | 7 |
| 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