Compound Detail
CHEMBL4537422
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CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4537422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNAWOBZZQOBUHP-WZMLTRNISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
589.8
MW (Da)
6.65
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.4 | 7.06 | 40.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.1 | 5.1 | 8000.0 | 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 |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGF... | 31718182 |
| Epidermal growth factor receptor | IC50 | = | 190.0 | nM | 6.72 | Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGF... | 31718182 |
| MCF7 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by SRB ... | 31718182 |
| A549 | IC50 | = | 9300.0 | nM | 5.03 | Antiproliferative activity against human A549 cells harbouring wild type EGFR in... | 31718182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718182 | 10.1021/acs.jnatprod.9b00659 | Epidermal growth factor receptor | 3 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | NCI-H1975 | 3 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | A549 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | MDA-MB-231 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | KB | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | Unchecked | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine