Compound Detail
CHEMBL40267
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)[C@@H]2CCCN12
Basic Information
| ChEMBL ID | CHEMBL40267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAIYTNLUBUFRPF-IRFCIJBXSA-N |
9
Targets
9
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 9 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 4.39 | 4.39 | 40738.0 | 1 |
| Colon cell CHEMBL614469 | IC50 | 4.34 | 4.34 | 45708.8 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 4.31 | 4.31 | 48977.9 | 1 |
| Melanoma cell CHEMBL614126 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
| Renal cell CHEMBL614738 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
| NSO CHEMBL615003 | IC50 | 4.28 | 4.28 | 52480.8 | 1 |
| Ovarian carcinoma cell CHEMBL614667 | IC50 | 4.25 | 4.25 | 56234.1 | 1 |
| CNS cell CHEMBL614782 | IC50 | 4.21 | 4.21 | 61659.5 | 1 |
| Prostate cell CHEMBL614850 | IC50 | 4.2 | 4.2 | 63095.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel leukemia (Carcinoma cell lines) | IC50 | = | 40738.03 | nM | 4.39 | Inhibitory activity against leukemia cell line | 10780915 |
| Colon cell | IC50 | = | 45708.82 | nM | 4.34 | Inhibitory activity against Colon cell line | 10780915 |
| Breast carcinoma cell | IC50 | = | 48977.88 | nM | 4.31 | Inhibitory activity against breast cell line | 10780915 |
| Melanoma cell | IC50 | = | 50118.72 | nM | 4.3 | Inhibitory activity against melanoma cell line | 10780915 |
| Renal cell | IC50 | = | 50118.72 | nM | 4.3 | Inhibitory activity against renal cell line | 10780915 |
| NSO | IC50 | = | 52480.75 | nM | 4.28 | Inhibitory activity against NSL cell line | 10780915 |
| Ovarian carcinoma cell | IC50 | = | 56234.13 | nM | 4.25 | Inhibitory activity against ovarian cell line | 10780915 |
| CNS cell | IC50 | = | 61659.5 | nM | 4.21 | Inhibitory activity against CNS cell line | 10780915 |
| Prostate cell | IC50 | = | 63095.73 | nM | 4.2 | 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