Compound Detail
CHEMBL41728
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COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N23)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL41728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUFQRMFOQBAQHF-HRAATJIYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
2.17
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 5.64 | 5.64 | 2290.9 | 1 |
| CNS cell CHEMBL614782 | IC50 | 5.43 | 5.43 | 3715.3 | 1 |
| Colon cell CHEMBL614469 | IC50 | 5.36 | 5.36 | 4365.2 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 5.26 | 5.26 | 5495.4 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 5.23 | 5.23 | 5888.4 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 5.17 | 5.17 | 6760.8 | 1 |
| NSO CHEMBL615003 | IC50 | 5.12 | 5.12 | 7585.8 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.86 | 4.86 | 13803.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 2290.87 | nM | 5.64 | Inhibitory activity against leukemia cell line | 10780915 |
| CNS cell | IC50 | = | 3715.35 | nM | 5.43 | Inhibitory activity against CNS cell line | 10780915 |
| Colon cell | IC50 | = | 4365.16 | nM | 5.36 | Inhibitory activity against Colon cell line | 10780915 |
| Prostate cell | IC50 | = | 5495.41 | nM | 5.26 | Inhibitory activity against prostate cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 5888.44 | nM | 5.23 | Inhibitory activity against ovarian cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 6309.57 | nM | 5.2 | Inhibitory activity against breast cell line | 10780915 |
| Melanoma cell | IC50 | = | 6760.83 | nM | 5.17 | Inhibitory activity against melanoma cell line | 10780915 |
| NSO | IC50 | = | 7585.78 | nM | 5.12 | Inhibitory activity against NSL cell line | 10780915 |
| Renal cell | IC50 | = | 13803.84 | nM | 4.86 | Inhibitory activity against renal cell line | 10780915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10780915 | 10.1021/jm9905662 | 3Y1 cell line | 3 |
| 10780915 | 10.1021/jm9905662 | Panel leukemia (Carcinoma cell lines) | 1 |
| 10780915 | 10.1021/jm9905662 | NSO | 1 |
| 10780915 | 10.1021/jm9905662 | Colon cell | 1 |
| 10780915 | 10.1021/jm9905662 | CNS cell | 1 |
| 10780915 | 10.1021/jm9905662 | Melanoma cell | 1 |
| 10780915 | 10.1021/jm9905662 | Ovarian carcinoma cell | 1 |
| 10780915 | 10.1021/jm9905662 | Renal cell | 1 |
| 10780915 | 10.1021/jm9905662 | Prostate cell | 1 |
| 10780915 | 10.1021/jm9905662 | Breast carcinoma cell | 1 |
Data from ChEMBL 36 via Core Engine