Compound Detail
CHEMBL1774391
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CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(=O)c3ccccc3)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1774391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHRKCWIDMHBOOY-CRMKCTJSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.92
ALogP
6
HBA
0
HBD
86.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... | 21381696 |
| NON-PROTEIN TARGET | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against human AZ-521 cells assessed as cell viability after 48 hrs ... | 21381696 |
| ADMET | IC50 | = | 16100.0 | nM | 4.79 | Cytotoxicity against human RPMI 1788 cells assessed as cell viability after 48 h... | 21381696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381696 | 10.1021/np100783k | HL-60 | 16 |
| 21381696 | 10.1021/np100783k | NON-PROTEIN TARGET | 2 |
| 21381696 | 10.1021/np100783k | A549 | 1 |
| 21381696 | 10.1021/np100783k | SK-BR-3 | 1 |
| 21381696 | 10.1021/np100783k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine