Compound Detail
CHEMBL4212545
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
Basic Information
| ChEMBL ID | CHEMBL4212545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVJZNOIWPGXYKM-LXFCCGDJSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.41
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay | 30169038 |
| SK-OV-3 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... | 31513408 |
| A549 | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 30169038 |
| A549 | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 31513408 |
| HeLa | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 31513408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30169038 | 10.1021/acs.jnatprod.8b00191 | A549 | 1 |
| 30169038 | 10.1021/acs.jnatprod.8b00191 | MCF7 | 1 |
| 31513408 | 10.1021/acs.jnatprod.9b00670 | A549 | 1 |
| 31513408 | 10.1021/acs.jnatprod.9b00670 | HeLa | 1 |
| 31513408 | 10.1021/acs.jnatprod.9b00670 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine