Compound Detail
CHEMBL5566285
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CN1C(=O)[C@@]2(c3cc(Cl)ccc31)[C@H](C(=O)NC(C)(C)C)[C@H]1c3ccc([N+](=O)[O-])cc3C(=O)[C@H]1[C@@H]2c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5566285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVQJOXMENFQLEJ-BYEXWZDHSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.0
MW (Da)
5.39
ALogP
5
HBA
1
HBD
109.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eca-109/VCR CHEMBL6066735 | IC50 | 8.24 | 6.955 | 5.7 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eca-109/VCR | IC50 | = | 5.7 | nM | 8.24 | Reversal of vincristine resistance in human Eca-109/VCR cells assessed as vincri... | 38784466 |
| Eca-109/VCR | IC50 | = | 26.0 | nM | 7.58 | Antiproliferative activity against human Eca-109/VCR cells assessed as colchicin... | 38784466 |
| Eca-109/VCR | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human Eca-109/VCR cells assessed as docetaxel... | 38784466 |
| Eca-109/VCR | IC50 | = | 167.0 | nM | 6.78 | Antiproliferative activity against human Eca-109/VCR cells assessed as doxorubic... | 38784466 |
| Eca-109/VCR | IC50 | = | 490.0 | nM | 6.31 | Antiproliferative activity against human Eca-109/VCR cells assessed as mitoxantr... | 38784466 |
| Eca-109/VCR | IC50 | = | 4910.0 | nM | 5.31 | Antiproliferative activity against human Eca-109/VCR cells assessed as lapatinib... | 38784466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38784466 | 10.1039/d4md00136b | Eca-109/VCR | 28 |
| 38784466 | 10.1039/d4md00136b | Unchecked | 7 |
| 38784466 | 10.1039/d4md00136b | ATP-dependent translocase ABCB1 | 3 |
Data from ChEMBL 36 via Core Engine