Compound Detail
CHEMBL4068639
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O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4068639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCKDRHZQEQDKGG-XYKPZGBNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.4
MW (Da)
6.56
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Kd 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Kd | 5.39 | 5.39 | 4100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 28797774 |
| E3 ubiquitin-protein ligase Mdm2 | Kd | = | 4100.0 | nM | 5.39 | Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues)... | 28797774 |
| A549 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 28797774 |
| HCT-116 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28797774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28797774 | 10.1016/j.bmc.2017.07.049 | A549 | 1 |
| 28797774 | 10.1016/j.bmc.2017.07.049 | MCF7 | 1 |
| 28797774 | 10.1016/j.bmc.2017.07.049 | HCT-116 | 1 |
| 28797774 | 10.1016/j.bmc.2017.07.049 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine