Compound Detail
CHEMBL117114
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CC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C(O)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL117114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVDKVGZFKMDMHD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
2.65
ALogP
7
HBA
4
HBD
128.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.43 | 5.375 | 3750.0 | 2 |
| P388 CHEMBL389 | IC50 | 5.21 | 5.21 | 6200.0 | 2 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 3750.0 | nM | 5.43 | Inhibition of murine B16 Melanoma cell proliferation | 9341921 |
| B16 | IC50 | = | 4750.0 | nM | 5.32 | Inhibition of murine B16 Melanoma cell proliferation | 9341921 |
| P388 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of P388 Leukemia cell proliferation | 9341921 |
| P388 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of P388 Leukemia cell proliferation | 9341921 |
| Protein kinase C alpha type | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of Protein kinase C alpha | 9341921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9341921 | 10.1021/jm9702084 | Protein kinase C alpha type | 2 |
| 9341921 | 10.1021/jm9702084 | B16 | 2 |
| 9341921 | 10.1021/jm9702084 | P388 | 2 |
| 9341921 | 10.1021/jm9702084 | Bacillus cereus | 2 |
| 9341921 | 10.1021/jm9702084 | DNA topoisomerase 1 | 2 |
| 9341921 | 10.1021/jm9702084 | DNA topoisomerase II | 2 |
Data from ChEMBL 36 via Core Engine