Compound Detail
CHEMBL153380
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COc1cc2cc(C(=O)C3CN(CCl)c4cc(NC(=O)OCc5ncc([N+](=O)[O-])n5CCO)c5ccccc5c43)[nH]c2c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL153380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQNXYZVOXZQEPA-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
679.1
MW (Da)
5.18
ALogP
12
HBA
3
HBD
183.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| V79 CHEMBL614074 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| V79 | IC50 | = | 94000.0 | nM | 4.03 | Inhibitory activity was determined against V79 cell line in chinese hamster | 14640560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640560 | 10.1021/jm030308b | SK-OV-3 | 2 |
| 14640560 | 10.1021/jm030308b | WiDr | 2 |
| 14640560 | 10.1021/jm030308b | V79 | 2 |
| 14640560 | 10.1021/jm030308b | EMT6 | 2 |
| 14640560 | 10.1021/jm030308b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine