Compound Detail
CHEMBL31840
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3CCN(Cc5ccccc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL31840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQMFUALQPLOONU-QIXIFPRPSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.37
ALogP
9
HBA
2
HBD
98.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.53
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | EC50 | = | 297.0 | nM | 6.53 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 554.0 | nM | 6.26 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... | - |
| BJ | EC50 | = | 1300.0 | nM | 5.89 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| BJ | EC50 | = | 1333.0 | nM | 5.88 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 2385.0 | nM | 5.62 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8120864 | 10.1021/jm00030a003 | KB | 4 |
| 8120864 | 10.1021/jm00030a003 | Tumor Cell line | 3 |
| 8691468 | 10.1021/jm9503052 | DNA topoisomerase II | 1 |
| 12014968 | 10.1021/jm0105427 | DNA topoisomerase II | 1 |
| 8120864 | 10.1021/jm00030a003 | DNA topoisomerase II | 1 |
| 8120864 | 10.1021/jm00030a003 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine