Compound Detail
CHEMBL104315
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Basic Information
| ChEMBL ID | CHEMBL104315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUPFWCWWOMZNMK-HMXKFKBXSA-N |
| Parent Compound | CHEMBL1626818 |
| Active Moiety | CHEMBL1626818 |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
207.2
MW (Da)
0.41
ALogP
4
HBA
3
HBD
117.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.19
IC50 1 meas. best 4.11
Kd 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase CHEMBL1075209 | Kd | 5.21 | 5.21 | 6200.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.19 | 4.19 | 64400.0 | 1 |
| Glutamate [NMDA] receptor CHEMBL2094124 | IC50 | 4.11 | 4.11 | 77624.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heme oxygenase | Kd | = | 6200.0 | nM | 5.21 | Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench... | 27353344 |
| Unchecked | EC50 | = | 64400.0 | nM | 4.19 | Inhibition of Pseudomonas aeruginosa HemO mutant expressed in Escherichia coli B... | 27353344 |
| Glutamate [NMDA] receptor | IC50 | = | 77624.71 | nM | 4.11 | Displacement of [3H]MK-801 from NMDA receptor complex (unknown origin) after 40 ... | 23465801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Pseudomonas aeruginosa | 6 |
| - | 10.1016/0960-894X(95)00541-5 | Trypanosoma cruzi | 1 |
| - | 10.1016/0960-894X(95)00541-5 | Mus musculus | 1 |
| 23465801 | 10.1016/j.bmc.2013.01.051 | Glutamate [NMDA] receptor | 1 |
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Heme oxygenase | 1 |
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine