Compound Detail
CHEMBL3264611
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3cnccn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL3264611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLQTXFUEXYGXOZ-KKWLSJBDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
2.76
ALogP
11
HBA
1
HBD
135.5
PSA (Ų)
0.51
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.42 | 5.42 | 3830.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.28 | 4.28 | 52430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 24775914 |
| HepG2 | IC50 | = | 1210.0 | nM | 5.92 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 24775914 |
| A549 | IC50 | = | 3830.0 | nM | 5.42 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24775914 |
| NON-PROTEIN TARGET | IC50 | = | 4150.0 | nM | 5.38 | Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay | 24775914 |
| ADMET | IC50 | = | 52430.0 | nM | 4.28 | Cytotoxicity against human HL-7702 cells after 48 hrs by MTT assay | 24775914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24775914 | 10.1016/j.bmc.2014.03.048 | HeLa | 17 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | HepG2 | 3 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | A549 | 3 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | NON-PROTEIN TARGET | 3 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | ADMET | 2 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | BGC-823 | 1 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | No relevant target | 1 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine