Compound Detail
CHEMBL2164696
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Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL2164696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHSNXFZJLMWETE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2219849 |
| Active Moiety | CHEMBL2219849 |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
7.98
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T98G CHEMBL614775 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| OE33 CHEMBL1075556 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.43 | 6.405 | 370.0 | 2 |
| Hs 683 CHEMBL612596 | IC50 | 6.42 | 6.41 | 380.0 | 2 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T98G | IC50 | = | 160.0 | nM | 6.8 | Growth inhibition of human T98G cells after 3 days by MTT assay | 22770529 |
| OE33 | IC50 | = | 370.0 | nM | 6.43 | Growth inhibition of human OE33 cells after 3 days by MTT assay | 22770529 |
| NON-PROTEIN TARGET | IC50 | = | 370.0 | nM | 6.43 | Growth inhibition of human U373 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 380.0 | nM | 6.42 | Growth inhibition of human Hs 683 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 400.0 | nM | 6.4 | Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy | 25747498 |
| NON-PROTEIN TARGET | IC50 | = | 420.0 | nM | 6.38 | Growth inhibition of human OE21 cells after 3 days by MTT assay | 22770529 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein ... | 22770529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770529 | 10.1021/jm300542e | NON-PROTEIN TARGET | 5 |
| 22770529 | 10.1021/jm300542e | Molecular identity unknown | 2 |
| 22770529 | 10.1021/jm300542e | Unchecked | 2 |
| 22770529 | 10.1021/jm300542e | Hs 683 | 2 |
| 22770529 | 10.1021/jm300542e | No relevant target | 2 |
| 25747498 | 10.1016/j.ejmech.2015.02.044 | Hs 683 | 1 |
| 22770529 | 10.1021/jm300542e | 786-0 | 1 |
| 22770529 | 10.1021/jm300542e | A498 | 1 |
| 22770529 | 10.1021/jm300542e | ACHN | 1 |
| 22770529 | 10.1021/jm300542e | CAKI-1 | 1 |
| 22770529 | 10.1021/jm300542e | SN12C | 1 |
| 22770529 | 10.1021/jm300542e | TK-10 | 1 |
| 22770529 | 10.1021/jm300542e | UO-31 | 1 |
| 22770529 | 10.1021/jm300542e | PC-3 | 1 |
| 22770529 | 10.1021/jm300542e | DU-145 | 1 |
| 22770529 | 10.1021/jm300542e | MCF7 | 1 |
| 22770529 | 10.1021/jm300542e | MDA-MB-231 | 1 |
| 22770529 | 10.1021/jm300542e | BT-549 | 1 |
| 22770529 | 10.1021/jm300542e | T47D | 1 |
| 22770529 | 10.1021/jm300542e | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine