Compound Detail
CHEMBL2375504
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN=C5C2)OCO4)CC[N@@+]1(C)[O-]
Basic Information
| ChEMBL ID | CHEMBL2375504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWAYRUKJQGEVTF-BYUPDSDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
6.70
ALogP
8
HBA
0
HBD
90.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human ECA109 cells after 48 hrs by MTT assay | 23621840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23621840 | 10.1021/np400084t | SW480 | 1 |
| 23621840 | 10.1021/np400084t | SMMC-7721 | 1 |
| 23621840 | 10.1021/np400084t | MCF7 | 1 |
| 23621840 | 10.1021/np400084t | HL-60 | 1 |
| 23621840 | 10.1021/np400084t | NON-PROTEIN TARGET | 1 |
| 23621840 | 10.1021/np400084t | A549 | 1 |
Data from ChEMBL 36 via Core Engine