Compound Detail
CHEMBL485455
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COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
Basic Information
| ChEMBL ID | CHEMBL485455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWGBIWRWBCYASK-LMHNVORZSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
4.22
ALogP
6
HBA
0
HBD
75.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 5.235 | 2400.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human SK-BR-3 cells assessed as cell viability after 48 hrs... | 21381696 |
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human AZ-521 cells assessed as cell viability after 48 hrs ... | 21381696 |
| HL-60 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... | 21381696 |
| ADMET | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human RPMI 1788 cells assessed as cell viability after 48 h... | 21381696 |
| A549 | IC50 | = | 9300.0 | nM | 5.03 | Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... | 21381696 |
| NON-PROTEIN TARGET | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against human CRL1579 cells assessed as cell viability after 48 hrs... | 21381696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381696 | 10.1021/np100783k | HL-60 | 16 |
| 21381696 | 10.1021/np100783k | NON-PROTEIN TARGET | 2 |
| 2614419 | 10.1021/np50066a008 | NON-PROTEIN TARGET | 1 |
| 2614419 | 10.1021/np50066a008 | Col2 | 1 |
| 2614419 | 10.1021/np50066a008 | HT-1080 | 1 |
| 2614419 | 10.1021/np50066a008 | Lu1 | 1 |
| 2614419 | 10.1021/np50066a008 | SK-MEL-2 | 1 |
| 2614419 | 10.1021/np50066a008 | KB | 1 |
| 2614419 | 10.1021/np50066a008 | P388 | 1 |
| 21381696 | 10.1021/np100783k | SK-BR-3 | 1 |
| 21381696 | 10.1021/np100783k | A549 | 1 |
| 21381696 | 10.1021/np100783k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine