Compound Detail
CHEMBL433630
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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 | CHEMBL433630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHMDYSNODAOIBK-YDHSSHFGSA-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 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 4.19 | 4.19 | 64565.4 | 1 |
| NSO CHEMBL615003 | IC50 | 4.15 | 4.15 | 70794.6 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 4.14 | 4.14 | 72443.6 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 4.04 | 4.04 | 91201.1 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 4.03 | 4.03 | 93325.4 | 1 |
| Colon cell CHEMBL614469 | IC50 | 4.03 | 4.03 | 93325.4 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.02 | 4.02 | 95499.3 | 1 |
| CNS cell CHEMBL614782 | IC50 | 4.02 | 4.02 | 95499.3 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 4.01 | 4.01 | 97723.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 64565.42 | nM | 4.19 | Inhibitory activity against leukemia cell line | 10780915 |
| NSO | IC50 | = | 70794.58 | nM | 4.15 | Inhibitory activity against NSL cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 72443.6 | nM | 4.14 | Inhibitory activity against ovarian cell line | 10780915 |
| Prostate cell | IC50 | = | 91201.08 | nM | 4.04 | Inhibitory activity against prostate cell line | 10780915 |
| Colon cell | IC50 | = | 93325.43 | nM | 4.03 | Inhibitory activity against Colon cell line | 10780915 |
| Melanoma cell | IC50 | = | 93325.43 | nM | 4.03 | Inhibitory activity against melanoma cell line | 10780915 |
| CNS cell | IC50 | = | 95499.26 | nM | 4.02 | Inhibitory activity against CNS cell line | 10780915 |
| Renal cell | IC50 | = | 95499.26 | nM | 4.02 | Inhibitory activity against renal cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 97723.72 | nM | 4.01 | Inhibitory activity against breast 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