Compound Detail
CHEMBL1814778
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Basic Information
| ChEMBL ID | CHEMBL1814778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJUFPPKYABJIKC-AKAIJSEGSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
-0.25
ALogP
10
HBA
4
HBD
139.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay | 21711054 |
| NON-PROTEIN TARGET | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay | 21711054 |
| HL-60 | IC50 | = | 1610.0 | nM | 5.79 | Cytotoxicity against human HL60 cells after 3 days by XTT assay | 21711054 |
| Adenosine kinase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]... | 25259627 |
| Mycobacterium tuberculosis | IC50 | = | 2510.0 | nM | 5.6 | Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... | 25259627 |
| Unchecked | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... | 25259627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259627 | 10.1021/jm500497v | Adenosine kinase | 10 |
| 25259627 | 10.1021/jm500497v | Unchecked | 7 |
| 25259627 | 10.1021/jm500497v | Mycobacterium tuberculosis | 3 |
| 21711054 | 10.1021/jm2005173 | MT4 | 1 |
| 25259627 | 10.1021/jm500497v | BJ | 1 |
| 25259627 | 10.1021/jm500497v | MRC5 | 1 |
| 21711054 | 10.1021/jm2005173 | CCRF-CEM | 1 |
| 21711054 | 10.1021/jm2005173 | NON-PROTEIN TARGET | 1 |
| 21711054 | 10.1021/jm2005173 | HL-60 | 1 |
| 21711054 | 10.1021/jm2005173 | A549 | 1 |
| 21711054 | 10.1021/jm2005173 | BT-549 | 1 |
| 21711054 | 10.1021/jm2005173 | Unchecked | 1 |
| 21711054 | 10.1021/jm2005173 | HCT-15 | 1 |
| 21711054 | 10.1021/jm2005173 | HCT-116 | 1 |
| 21711054 | 10.1021/jm2005173 | PC-3 | 1 |
| 21711054 | 10.1021/jm2005173 | DU-145 | 1 |
| 21711054 | 10.1021/jm2005173 | NCI-H23 | 1 |
Data from ChEMBL 36 via Core Engine