Compound Detail
CHEMBL2409165
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C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@H]5C4)C[C@H]1[C@]2(CO)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL2409165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEQZUIYQDAAUOE-JVUPKHTPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
6.52
ALogP
6
HBA
3
HBD
93.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.41 | 5.41 | 3880.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.89 | 4.89 | 13010.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.88 | 4.88 | 13230.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.83 | 4.83 | 14750.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.54 | 4.54 | 28530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 3880.0 | nM | 5.41 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 23944995 |
| SW480 | IC50 | = | 13010.0 | nM | 4.89 | Cytotoxicity against human SW480 cells after 48 hrs by MTT assay | 23944995 |
| MCF7 | IC50 | = | 13230.0 | nM | 4.88 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23944995 |
| NON-PROTEIN TARGET | IC50 | = | 14750.0 | nM | 4.83 | Cytotoxicity against human SSMC-7721 cells after 48 hrs by MTT assay | 23944995 |
| A549 | IC50 | = | 28530.0 | nM | 4.54 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 23944995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23944995 | 10.1021/np400130y | SW480 | 1 |
| 23944995 | 10.1021/np400130y | MCF7 | 1 |
| 23944995 | 10.1021/np400130y | A549 | 1 |
| 23944995 | 10.1021/np400130y | NON-PROTEIN TARGET | 1 |
| 23944995 | 10.1021/np400130y | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine