Compound Detail
CHEMBL4216032
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CC[C@@H]1CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c5c([nH]c4c3)[C@]3(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@H]1[C@H]2C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4216032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKHROTRJQXGCIW-VNJSBBEQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
6.56
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay | 30169038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30169038 | 10.1021/acs.jnatprod.8b00191 | A549 | 1 |
| 30169038 | 10.1021/acs.jnatprod.8b00191 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine