Compound Detail
CHEMBL4227814
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C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2c(I)c(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4227814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQOKKFUUIAWKRE-QUXPSYNGSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
697.4
MW (Da)
1.96
ALogP
11
HBA
4
HBD
178.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| RL CHEMBL2366175 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| HEL 92.1.7 CHEMBL4296425 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.34 | 5.34 | 4570.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.09 | 5.09 | 8120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 740.0 | nM | 6.13 | Cytotoxicity against human MV411 cells after 72 hrs by MTS assay | 29277307 |
| RL | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human RL cells after 72 hrs by MTS assay | 29277307 |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human Hs445 cells after 72 hrs by MTS assay | 29277307 |
| HEL 92.1.7 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human HEL 92.1.7 cells after 72 hrs by MTS assay | 29277307 |
| MIA PaCa-2 | IC50 | = | 4570.0 | nM | 5.34 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTS assay | 29277307 |
| SW-620 | IC50 | = | 4840.0 | nM | 5.32 | Cytotoxicity against human SW620 cells after 72 hrs by MTS assay | 29277307 |
| MCF7 | IC50 | = | 8120.0 | nM | 5.09 | Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay | 29277307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29277307 | 10.1016/j.bmc.2017.11.037 | MCF7 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | MV4-11 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | MIA PaCa-2 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | SW-620 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | HEL 92.1.7 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | RL | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine