Compound Detail
CHEMBL3264615
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc5ccccc5n3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL3264615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDMMBYZDAWYCKS-FCIYMPKPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
4.52
ALogP
10
HBA
1
HBD
122.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.04 | 5.04 | 9180.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.7 | 4.7 | 20090.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.69 | 4.69 | 20530.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.54 | 4.54 | 28810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 9180.0 | nM | 5.04 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 24775914 |
| A549 | IC50 | = | 19200.0 | nM | 4.72 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24775914 |
| ADMET | IC50 | = | 20090.0 | nM | 4.7 | Cytotoxicity against human HL-7702 cells after 48 hrs by MTT assay | 24775914 |
| HeLa | IC50 | = | 20530.0 | nM | 4.69 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 24775914 |
| NON-PROTEIN TARGET | IC50 | = | 28810.0 | nM | 4.54 | Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay | 24775914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24775914 | 10.1016/j.bmc.2014.03.048 | HepG2 | 2 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | HeLa | 2 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | A549 | 2 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | NON-PROTEIN TARGET | 2 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | ADMET | 2 |
| 24775914 | 10.1016/j.bmc.2014.03.048 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine