Compound Detail
CHEMBL4461488
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Basic Information
| ChEMBL ID | CHEMBL4461488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLSVSLUHQZQQID-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
206.2
MW (Da)
1.57
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Ki 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Helicobacter pylori CHEMBL612600 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Aminodeoxyfutalosine synthase CHEMBL4523327 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
| Aminodeoxyfutalosine synthase CHEMBL4523327 | IC50 | 4.41 | 4.41 | 38700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Helicobacter pylori | IC50 | = | 1800.0 | nM | 5.75 | Antibacterial activity against Helicobacter pylori 26695 ATCC 700392 measured af... | 30891141 |
| Aminodeoxyfutalosine synthase | Ki | = | 3100.0 | nM | 5.51 | Inhibition of N-terminal His6-tagged Thermus thermophilus HB8 MqnE expressed in ... | 30891141 |
| Unchecked | IC50 | = | 13600.0 | nM | 4.87 | Antibacterial activity against Campylobacter jejuni ATCC 33560 AS-83-79 measured... | 30891141 |
| Aminodeoxyfutalosine synthase | IC50 | = | 38700.0 | nM | 4.41 | Inhibition of N-terminal His6-tagged Thermus thermophilus HB8 MqnE expressed in ... | 30891141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891141 | 10.1021/acsmedchemlett.8b00649 | Aminodeoxyfutalosine synthase | 4 |
| 30891141 | 10.1021/acsmedchemlett.8b00649 | Unchecked | 1 |
| 30891141 | 10.1021/acsmedchemlett.8b00649 | Helicobacter pylori | 1 |
Data from ChEMBL 36 via Core Engine