Compound Detail
CHEMBL4522185
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCCCCO[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4522185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTFGRUZTGNJHBN-PFEIYBFSSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
643.9
MW (Da)
9.03
ALogP
7
HBA
0
HBD
105.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| KB CHEMBL398 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human A549 cells harbouring wild type EGFR in... | 31718182 |
| KB | IC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against human KB cells incubated for 72 hrs by SRB as... | 31718182 |
| MDA-MB-231 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 31718182 |
| MCF7 | IC50 | = | 6400.0 | nM | 5.19 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by SRB ... | 31718182 |
| Unchecked | IC50 | = | 7600.0 | nM | 5.12 | 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 | 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 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine