Compound Detail
CHEMBL80804
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CN(CCCNC(=O)c1cccc2cc3cccc(F)c3nc12)CCCNC(=O)c1cccc2cc3cccc(F)c3nc12
Basic Information
| ChEMBL ID | CHEMBL80804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVEHXLZVGOLWEI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.24
ALogP
5
HBA
2
HBD
87.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against Murine p38 leukemia | 10395479 |
| Lewis lung carcinoma cell line | IC50 | = | 35.0 | nM | 7.46 | Inhibitory activity of tested against Murine Lewis lung carcinoma | 10395479 |
| Jurkat | IC50 | = | 49.0 | nM | 7.31 | Concentration required to inhibit 50% growth of human Jurkat cells | 10395479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10395479 | 10.1021/jm980687m | Jurkat | 3 |
| 10395479 | 10.1021/jm980687m | P388 | 1 |
| 10395479 | 10.1021/jm980687m | Lewis lung carcinoma cell line | 1 |
| 10395479 | 10.1021/jm980687m | MCF7 | 1 |
| 10395479 | 10.1021/jm980687m | NCI/ADR-RES | 1 |
| 10395479 | 10.1021/jm980687m | CAKI-1 | 1 |
| 10395479 | 10.1021/jm980687m | SK-OV-3 | 1 |
| 10395479 | 10.1021/jm980687m | HT-29 | 1 |
| 10395479 | 10.1021/jm980687m | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine