Compound Detail
CHEMBL4450631
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Basic Information
| ChEMBL ID | CHEMBL4450631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLVSHTVQJSGCJE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597293 |
| Active Moiety | CHEMBL4597293 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
358.8
MW (Da)
2.02
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.96
IC50 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Microcystis aeruginosa CHEMBL612942 | EC50 | 5.96 | 5.96 | 1110.0 | 1 |
| Synechocystis sp. PCC 6803 CHEMBL4513211 | EC50 | 5.65 | 5.65 | 2250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.45 | 5.45 | 3550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Microcystis aeruginosa | EC50 | = | 1110.0 | nM | 5.96 | Growth inhibition of Microcystis aeruginosa FACHB905 incubated for 7 days | 30692021 |
| Synechocystis sp. PCC 6803 | EC50 | = | 2250.0 | nM | 5.65 | Growth inhibition of Synechocystis sp. PCC6803 incubated for 7 days | 30692021 |
| Unchecked | IC50 | = | 3550.0 | nM | 5.45 | Inhibition of Synechocystis sp. PCC6803 PDHC-E1 expressed in Escherichia coli BL... | 30692021 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30692021 | 10.1016/j.bmc.2019.01.021 | Unchecked | 2 |
| 30692021 | 10.1016/j.bmc.2019.01.021 | Microcystis aeruginosa | 1 |
| 30692021 | 10.1016/j.bmc.2019.01.021 | Synechocystis sp. PCC 6803 | 1 |
Data from ChEMBL 36 via Core Engine