Compound Detail
CHEMBL2409162
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CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5c([C@H]6C[C@H]7[C@]8(C(=O)OC)CO[C@H](N(C)[C@H]8Cc8c6[nH]c6ccccc86)[C@@]76O[C@@H]6C)c(OC)ccc45)[C@](C(=O)OC)(C2)[C@H]13
Basic Information
| ChEMBL ID | CHEMBL2409162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSUDRVNXZGXXLA-AJJCPMLLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
748.9
MW (Da)
5.43
ALogP
9
HBA
2
HBD
121.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.47 | 3410.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.45 | 5.45 | 3520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 23944995 |
| SW480 | IC50 | = | 2590.0 | nM | 5.59 | Cytotoxicity against human SW480 cells after 48 hrs by MTT assay | 23944995 |
| MCF7 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23944995 |
| NON-PROTEIN TARGET | IC50 | = | 3410.0 | nM | 5.47 | Cytotoxicity against human SSMC-7721 cells after 48 hrs by MTT assay | 23944995 |
| A549 | IC50 | = | 3520.0 | nM | 5.45 | 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