Compound Detail
CHEMBL1814772
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Basic Information
| ChEMBL ID | CHEMBL1814772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGTUUTBJNWTMCR-SDBHATRESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
331.3
MW (Da)
-0.38
ALogP
8
HBA
5
HBD
142.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.14 | 5.14 | 7270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay | 21711054 |
| NON-PROTEIN TARGET | IC50 | = | 1040.0 | nM | 5.98 | Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay | 21711054 |
| HL-60 | IC50 | = | 2040.0 | nM | 5.69 | Cytotoxicity against human HL60 cells after 3 days by XTT assay | 21711054 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... | 25259627 |
| Mycobacterium tuberculosis | IC50 | = | 7270.0 | nM | 5.14 | Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... | 25259627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259627 | 10.1021/jm500497v | Mycobacterium tuberculosis | 3 |
| 25259627 | 10.1021/jm500497v | Unchecked | 2 |
| 25259627 | 10.1021/jm500497v | Adenosine kinase | 2 |
| 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