Compound Detail
CHEMBL285295
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O=C1[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1C/C=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL285295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNBFWFOJVGPWBP-MHYZXTHDSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.63
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 4.64 | 4.64 | 22908.7 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 4.56 | 4.56 | 27542.3 | 1 |
| NSO CHEMBL615003 | IC50 | 4.49 | 4.49 | 32359.4 | 1 |
| Colon cell CHEMBL614469 | IC50 | 4.45 | 4.45 | 35481.3 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.45 | 4.45 | 35481.3 | 1 |
| CNS cell CHEMBL614782 | IC50 | 4.43 | 4.43 | 37153.5 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 4.36 | 4.36 | 43651.6 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 4.35 | 4.35 | 44668.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 22908.68 | nM | 4.64 | Inhibitory activity against leukemia cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 27542.29 | nM | 4.56 | Inhibitory activity against breast cell line | 10780915 |
| NSO | IC50 | = | 32359.37 | nM | 4.49 | Inhibitory activity against NSL cell line | 10780915 |
| Colon cell | IC50 | = | 35481.34 | nM | 4.45 | Inhibitory activity against Colon cell line | 10780915 |
| Renal cell | IC50 | = | 35481.34 | nM | 4.45 | Inhibitory activity against renal cell line | 10780915 |
| CNS cell | IC50 | = | 37153.52 | nM | 4.43 | Inhibitory activity against CNS cell line | 10780915 |
| Prostate cell | IC50 | = | 39810.72 | nM | 4.4 | Inhibitory activity against prostate cell line | 10780915 |
| Melanoma cell | IC50 | = | 43651.58 | nM | 4.36 | Inhibitory activity against melanoma cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 44668.36 | nM | 4.35 | Inhibitory activity against ovarian 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