Compound Detail
CHEMBL40266
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COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL40266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBWONIAAZHWKLL-SPEDKVCISA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.74
ALogP
5
HBA
2
HBD
95.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CNS cell CHEMBL614782 | IC50 | 4.48 | 4.48 | 33113.1 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
| NSO CHEMBL615003 | IC50 | 4.39 | 4.39 | 40738.0 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.35 | 4.35 | 44668.4 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 4.33 | 4.33 | 46773.5 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 4.26 | 4.26 | 54954.1 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 4.18 | 4.18 | 66069.3 | 1 |
| Colon cell CHEMBL614469 | IC50 | 4.05 | 4.05 | 89125.1 | 1 |
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CNS cell | IC50 | = | 33113.11 | nM | 4.48 | Inhibitory activity against CNS cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 39810.72 | nM | 4.4 | Inhibitory activity against ovarian cell line | 10780915 |
| NSO | IC50 | = | 40738.03 | nM | 4.39 | Inhibitory activity against NSL cell line | 10780915 |
| Renal cell | IC50 | = | 44668.36 | nM | 4.35 | Inhibitory activity against renal cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 46773.51 | nM | 4.33 | Inhibitory activity against breast cell line | 10780915 |
| Melanoma cell | IC50 | = | 54954.09 | nM | 4.26 | Inhibitory activity against melanoma cell line | 10780915 |
| Prostate cell | IC50 | = | 66069.34 | nM | 4.18 | Inhibitory activity against prostate cell line | 10780915 |
| Colon cell | IC50 | = | 89125.09 | nM | 4.05 | Inhibitory activity against Colon cell line | 10780915 |
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against leukemia 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