Compound Detail
CHEMBL4202444
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CC(=O)OC[C@H]1O[C@@H](OC(=O)c2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4202444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHEIKDACZYBRRR-PTXWAVMNSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
713.6
MW (Da)
4.58
ALogP
11
HBA
1
HBD
146.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Fibroblast CHEMBL5314315 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| M4Beu cell line CHEMBL612270 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 450.0 | nM | 6.35 | Cytotoxicity against human PA1 assessed as inhibition of cell growth incubated f... | 28927903 |
| A549 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human A549 assessed as inhibition of cell growth incubated ... | 28927903 |
| Fibroblast | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human fibroblasts assessed as inhibition of cell growth inc... | 28927903 |
| PC-3 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human PC3 assessed as inhibition of cell growth incubated f... | 28927903 |
| MCF7 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human MCF7 assessed as inhibition of cell growth incubated ... | 28927903 |
| M4Beu cell line | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human M4Beu assessed as inhibition of cell growth incubated... | 28927903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28927903 | 10.1016/j.bmc.2017.08.043 | Fibroblast | 1 |
| 28927903 | 10.1016/j.bmc.2017.08.043 | PC-3 | 1 |
| 28927903 | 10.1016/j.bmc.2017.08.043 | MCF7 | 1 |
| 28927903 | 10.1016/j.bmc.2017.08.043 | A549 | 1 |
| 28927903 | 10.1016/j.bmc.2017.08.043 | M4Beu cell line | 1 |
| 28927903 | 10.1016/j.bmc.2017.08.043 | PA-1 | 1 |
Data from ChEMBL 36 via Core Engine