Compound Detail
CHEMBL2164698
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Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL2164698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIQPIULRQPRNHC-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2219921 |
| Active Moiety | CHEMBL2219921 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
8.12
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.4 | 6.625 | 40.0 | 2 |
| OE33 CHEMBL1075556 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| T98G CHEMBL614775 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Hs 683 CHEMBL612596 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 40.0 | nM | 7.4 | Growth inhibition of human U373 cells after 3 days by MTT assay | 22770529 |
| OE33 | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of human OE33 cells after 3 days by MTT assay | 22770529 |
| NON-PROTEIN TARGET | IC50 | = | 1400.0 | nM | 5.85 | Growth inhibition of human OE21 cells after 3 days by MTT assay | 22770529 |
| T98G | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of human T98G cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 3100.0 | nM | 5.51 | Growth inhibition of human Hs 683 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 3100.0 | nM | 5.51 | Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy | 25747498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770529 | 10.1021/jm300542e | NON-PROTEIN TARGET | 2 |
| 22770529 | 10.1021/jm300542e | OE33 | 1 |
| 22770529 | 10.1021/jm300542e | Hs 683 | 1 |
| 22770529 | 10.1021/jm300542e | T98G | 1 |
| 25747498 | 10.1016/j.ejmech.2015.02.044 | Hs 683 | 1 |
Data from ChEMBL 36 via Core Engine