Compound Detail
CHEMBL1774389
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CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)[C@H]4c4ccoc4)[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1774389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNCQITGVZDTXDN-RCNGYQEYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.71
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human CRL1579 cells assessed as cell viability after 48 hrs... | 21381696 |
| HL-60 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... | 21381696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381696 | 10.1021/np100783k | NON-PROTEIN TARGET | 2 |
| 21381696 | 10.1021/np100783k | HL-60 | 1 |
| 21381696 | 10.1021/np100783k | A549 | 1 |
| 21381696 | 10.1021/np100783k | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine