Compound Detail
CHEMBL3747525
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Basic Information
| ChEMBL ID | CHEMBL3747525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOOBZTFFJGMTCR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.88
ALogP
4
HBA
2
HBD
71.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SR CHEMBL614300 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| NCI-H3122 CHEMBL4296475 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SR | IC50 | = | 0.8 | nM | 9.1 | Antiproliferative activity against ALK positive human SR cells | 33751979 |
| NCI-H3122 | IC50 | = | 38.0 | nM | 7.42 | Antiproliferative activity against ALK-positive human NCI-H3122 cells assessed a... | 34176264 |
| KARPAS-299 | IC50 | = | 46.0 | nM | 7.34 | Antiproliferative activity against ALK-positive human KARPAS-299 cells assessed ... | 34176264 |
| ALK tyrosine kinase receptor | IC50 | = | 320.0 | nM | 6.5 | Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 h... | 34176264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34176264 | 10.1021/acs.jmedchem.1c00270 | BaF3 | 5 |
| 26568289 | 10.1021/acs.jmedchem.5b01136 | EML4-ALK | 2 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | ALK tyrosine kinase receptor | 2 |
| 26568289 | 10.1021/acs.jmedchem.5b01136 | ADMET | 1 |
| 33751979 | 10.1016/j.ejmech.2021.113335 | SR | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | NCI-H3122 | 1 |
| 34176264 | 10.1021/acs.jmedchem.1c00270 | KARPAS-299 | 1 |
Data from ChEMBL 36 via Core Engine