Compound Detail
CHEMBL2069023
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COC(=O)CCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1
Basic Information
| ChEMBL ID | CHEMBL2069023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFFIAADGYJRDIR-HKANKZDDSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
6.31
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.76 | 5.65 | 1720.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.62 | 5.56 | 2375.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1720.0 | nM | 5.76 | Cytotoxicity against human CNE1 cells assessed as growth inhibition after 48 hrs... | 23799775 |
| HepG2 | IC50 | = | 2375.0 | nM | 5.62 | Cytotoxicity against adriamycin-resistant human HepG2 cells assessed as growth i... | 23799775 |
| NON-PROTEIN TARGET | IC50 | = | 2865.0 | nM | 5.54 | Cytotoxicity against human CNE2Z cells assessed as growth inhibition after 48 hr... | 23799775 |
| HepG2 | IC50 | = | 3175.0 | nM | 5.5 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 23799775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459012 | 10.1021/jm0202066 | Unchecked | 2 |
| 23799775 | 10.1021/jm400881m | HepG2 | 2 |
| 23799775 | 10.1021/jm400881m | NON-PROTEIN TARGET | 2 |
| 23799775 | 10.1021/jm400881m | CCRF S-180 | 1 |
| 23799775 | 10.1021/jm400881m | H22 | 1 |
| 23799775 | 10.1021/jm400881m | H(+)/Cl(-) exchange transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine