Compound Detail
CHEMBL1814766
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Nc1ncnc2c1c(-c1ccc3ccccc3c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1814766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDGHYAZTACNBCQ-QTQZEZTPSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
1.45
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.17
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.27 | 5.27 | 5330.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 5.17 | 5.17 | 6790.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 5.12 | 5.12 | 7530.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.11 | 5.11 | 7830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 390.0 | nM | 6.41 | Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... | 25259627 |
| Unchecked | IC50 | = | 5330.0 | nM | 5.27 | Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... | 25259627 |
| Trypanosoma brucei rhodesiense | EC50 | = | 6790.0 | nM | 5.17 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... | 30677668 |
| MRC5 | EC50 | = | 7530.0 | nM | 5.12 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... | 30677668 |
| Trypanosoma brucei brucei | EC50 | = | 7830.0 | nM | 5.11 | Antitrypanosomal activity against Trypanosoma brucei brucei Squib 427 after 48 h... | 30677668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259627 | 10.1021/jm500497v | Mycobacterium tuberculosis | 3 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Unchecked | 2 |
| 25259627 | 10.1021/jm500497v | Unchecked | 2 |
| 21711054 | 10.1021/jm2005173 | NON-PROTEIN TARGET | 1 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma cruzi | 1 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma brucei brucei | 1 |
| 25259627 | 10.1021/jm500497v | Adenosine kinase | 1 |
| 25259627 | 10.1021/jm500497v | BJ | 1 |
| 25259627 | 10.1021/jm500497v | MRC5 | 1 |
| 21711054 | 10.1021/jm2005173 | Adenosine kinase | 1 |
| 21711054 | 10.1021/jm2005173 | CCRF-CEM | 1 |
| 21711054 | 10.1021/jm2005173 | A549 | 1 |
| 21711054 | 10.1021/jm2005173 | HL-60 | 1 |
| 21711054 | 10.1021/jm2005173 | MT4 | 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 |
Data from ChEMBL 36 via Core Engine