Compound Detail
CHEMBL4849388
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C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)[C@@H]6CCCN6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL4849388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICFVOQCWGRZLMK-ABPMUWNTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
511.8
MW (Da)
6.02
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MKN-45 CHEMBL614354 | IC50 | 5.26 | 5.26 | 5470.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.13 | 5.13 | 7470.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.01 | 5.01 | 9650.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.94 | 4.94 | 11410.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.79 | 4.79 | 16350.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.69 | 4.69 | 20620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MKN-45 | IC50 | = | 5470.0 | nM | 5.26 | Cytotoxicity against human MNK45 cells assessed as inhibition of cell growth inc... | 33740546 |
| K562 | IC50 | = | 7470.0 | nM | 5.13 | Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu... | 33740546 |
| T-24 | IC50 | = | 9650.0 | nM | 5.01 | Cytotoxicity against human T24 cells assessed as inhibition of cell growth incub... | 33740546 |
| MCF7 | IC50 | = | 11410.0 | nM | 4.94 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 33740546 |
| HepG2 | IC50 | = | 16350.0 | nM | 4.79 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... | 33740546 |
| A549 | IC50 | = | 20620.0 | nM | 4.69 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... | 33740546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33740546 | 10.1016/j.ejmech.2021.113361 | K562 | 1 |
| 33740546 | 10.1016/j.ejmech.2021.113361 | T-24 | 1 |
| 33740546 | 10.1016/j.ejmech.2021.113361 | MKN-45 | 1 |
| 33740546 | 10.1016/j.ejmech.2021.113361 | HepG2 | 1 |
| 33740546 | 10.1016/j.ejmech.2021.113361 | A549 | 1 |
| 33740546 | 10.1016/j.ejmech.2021.113361 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine