Compound Detail
CHEMBL1172124
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COc1cc(OC)cc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](OC)c2ccccc2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL1172124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDZYFAVQSNBHKI-FQEVSTJZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.91
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 99000.0 | nM | 4.0 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 20621733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20621733 | 10.1016/j.bmcl.2010.04.083 | HCT-116 | 1 |
| 20621733 | 10.1016/j.bmcl.2010.04.083 | A549 | 1 |
| 20621733 | 10.1016/j.bmcl.2010.04.083 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine