Compound Detail
CHEMBL3969135
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Basic Information
| ChEMBL ID | CHEMBL3969135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DABRNNBYDFAQIB-NKPNRJPBSA-N |
| Parent Compound | CHEMBL3990470 |
| Active Moiety | CHEMBL3990470 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
180.2
MW (Da)
0.43
ALogP
2
HBA
2
HBD
76.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.35
Kd 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase CHEMBL1075209 | Kd | 4.92 | 4.92 | 12000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.35 | 4.35 | 45100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heme oxygenase | Kd | = | 12000.0 | nM | 4.92 | Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench... | 27353344 |
| Unchecked | EC50 | = | 45100.0 | nM | 4.35 | Inhibition of Pseudomonas aeruginosa HemO mutant expressed in Escherichia coli B... | 27353344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Pseudomonas aeruginosa | 6 |
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Heme oxygenase | 1 |
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine