Compound Detail
CHEMBL290894
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O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)[C@@H]2CCCN12
Basic Information
| ChEMBL ID | CHEMBL290894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAIYTNLUBUFRPF-ZJOUEHCJSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
3.02
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 4.86 | 4.86 | 13803.8 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 4.44 | 4.44 | 36307.8 | 1 |
| Colon cell CHEMBL614469 | IC50 | 4.38 | 4.38 | 41686.9 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.37 | 4.37 | 42657.9 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 4.29 | 4.29 | 51286.1 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 4.24 | 4.24 | 57544.0 | 1 |
| NSO CHEMBL615003 | IC50 | 4.2 | 4.2 | 63095.7 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 4.07 | 4.07 | 85113.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 13803.84 | nM | 4.86 | Inhibitory activity against leukemia cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 36307.81 | nM | 4.44 | Inhibitory activity against breast cell line | 10780915 |
| Colon cell | IC50 | = | 41686.94 | nM | 4.38 | Inhibitory activity against Colon cell line | 10780915 |
| Renal cell | IC50 | = | 42657.95 | nM | 4.37 | Inhibitory activity against renal cell line | 10780915 |
| Melanoma cell | IC50 | = | 51286.14 | nM | 4.29 | Inhibitory activity against melanoma cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 57543.99 | nM | 4.24 | Inhibitory activity against ovarian cell line | 10780915 |
| NSO | IC50 | = | 63095.73 | nM | 4.2 | Inhibitory activity against NSL cell line | 10780915 |
| Prostate cell | IC50 | = | 85113.8 | nM | 4.07 | Inhibitory activity against prostate 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