Compound Detail
CHEMBL40568
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Basic Information
| ChEMBL ID | CHEMBL40568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOBAEYQYXWOFLJ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.8
MW (Da)
3.46
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
| OVCAR-3 CHEMBL614213 | IC50 | 6.57 | 6.57 | 267.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1884.0 | 1 |
| Tumor cell line CHEMBL614310 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| UACC-375 CHEMBL614127 | IC50 | 5.27 | 5.27 | 5333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 53.0 | nM | 7.28 | Inhibitory activity against sensitive L1210 cell lines | 8648600 |
| L1210 | IC50 | = | 53.0 | nM | 7.28 | Inhibitory activity against resistant murine leukemia L1210 cell lines. | 8648600 |
| OVCAR-3 | IC50 | = | 267.0 | nM | 6.57 | Inhibitory activity against OVCAR-3 cell line | 8648600 |
| Unchecked | IC50 | = | 1884.0 | nM | 5.72 | An average for IC50 values in the two solid tumor cell lines and sensitive L1210... | 8648600 |
| Tumor cell line | IC50 | = | 2800.0 | nM | 5.55 | An average for IC50 values in the two solid tumor cell lines. | 8648600 |
| UACC-375 | IC50 | = | 5333.0 | nM | 5.27 | Inhibitory activity against AUC375 cell line | 8648600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648600 | 10.1021/jm950742g | L1210 | 2 |
| 8648600 | 10.1021/jm950742g | UACC-375 | 1 |
| 8648600 | 10.1021/jm950742g | OVCAR-3 | 1 |
| 8648600 | 10.1021/jm950742g | Tumor cell line | 1 |
| 8648600 | 10.1021/jm950742g | Unchecked | 1 |
| 8648600 | 10.1021/jm950742g | Rattus norvegicus | 1 |
| 8648600 | 10.1021/jm950742g | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine