Compound Detail
CHEMBL4437863
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CC1(C)CC[C@]2(C(=O)OCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4437863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZDWKDOVDHNQFC-DFHVBEEKSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
545.8
MW (Da)
6.90
ALogP
6
HBA
1
HBD
98.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.52 | 7.24 | 30.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| KB CHEMBL398 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGF... | 31718182 |
| Epidermal growth factor receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGF... | 31718182 |
| A549 | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human A549 cells harbouring wild type EGFR in... | 31718182 |
| KB | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human KB cells incubated for 72 hrs by SRB as... | 31718182 |
| MDA-MB-231 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31718182 |
| MCF7 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by SRB ... | 31718182 |
| Unchecked | IC50 | = | 6400.0 | nM | 5.19 | Antiproliferative activity against human KB-VIN10 cells incubated for 72 hrs by ... | 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