Compound Detail
CHEMBL5081839
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CC(C)(C)C(=O)OCOP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5081839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYSQEPXWWNBGPW-QKTSUITISA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.4
MW (Da)
2.09
ALogP
11
HBA
2
HBD
155.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.88 | 4.54 | 13110.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 13110.0 | nM | 4.88 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferati... | 34734726 |
| MCF7 | IC50 | = | 63640.0 | nM | 4.2 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferati... | 34734726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34734726 | 10.1021/acs.jmedchem.1c01490 | MCF7 | 2 |
| 34734726 | 10.1021/acs.jmedchem.1c01490 | Serum | 1 |
| 34734726 | 10.1021/acs.jmedchem.1c01490 | ADMET | 1 |
| 34734726 | 10.1021/acs.jmedchem.1c01490 | Unchecked | 1 |
| 34734726 | 10.1021/acs.jmedchem.1c01490 | Liver carboxylesterase | 1 |
Data from ChEMBL 36 via Core Engine