Compound Detail
CHEMBL290939
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COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL290939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHMDYSNODAOIBK-SFYKDHMMSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.04
ALogP
5
HBA
1
HBD
84.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 4.49 | 4.49 | 32359.4 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 4.33 | 4.33 | 46773.5 | 1 |
| NSO CHEMBL615003 | IC50 | 4.16 | 4.16 | 69183.1 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 4.14 | 4.14 | 72443.6 | 1 |
| Colon cell CHEMBL614469 | IC50 | 4.13 | 4.13 | 74131.0 | 1 |
| CNS cell CHEMBL614782 | IC50 | 4.13 | 4.13 | 74131.0 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 4.11 | 4.11 | 77624.7 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.11 | 4.11 | 77624.7 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 4.06 | 4.06 | 87096.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 32359.37 | nM | 4.49 | Inhibitory activity against leukemia cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 46773.51 | nM | 4.33 | Inhibitory activity against breast cell line | 10780915 |
| NSO | IC50 | = | 69183.1 | nM | 4.16 | Inhibitory activity against NSL cell line | 10780915 |
| Prostate cell | IC50 | = | 72443.6 | nM | 4.14 | Inhibitory activity against prostate cell line | 10780915 |
| Colon cell | IC50 | = | 74131.02 | nM | 4.13 | Inhibitory activity against Colon cell line | 10780915 |
| CNS cell | IC50 | = | 74131.02 | nM | 4.13 | Inhibitory activity against CNS cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 77624.71 | nM | 4.11 | Inhibitory activity against ovarian cell line | 10780915 |
| Renal cell | IC50 | = | 77624.71 | nM | 4.11 | Inhibitory activity against renal cell line | 10780915 |
| Melanoma cell | IC50 | = | 87096.36 | nM | 4.06 | Inhibitory activity against melanoma 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