Compound Detail
CHEMBL230431
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Basic Information
| ChEMBL ID | CHEMBL230431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDADCMZPLLONGB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
242.2
MW (Da)
0.55
ALogP
4
HBA
2
HBD
84.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase CHEMBL1075209 | Kd | 4.47 | 4.41 | 33500.0 | 2 |
| Biliverdin-producing heme oxygenase CHEMBL3988622 | Kd | 4.47 | 4.47 | 33500.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.47 | 4.47 | 33500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 33500.0 | nM | 4.47 | Binding affinity to Neisseria meningitidis heme oxygenase | 17629261 |
| Biliverdin-producing heme oxygenase | Kd | = | 33500.0 | nM | 4.47 | Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expresse... | - |
| Heme oxygenase | Kd | = | 33500.0 | nM | 4.47 | Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by... | - |
| Heme oxygenase | Kd | = | 44700.0 | nM | 4.35 | Binding affinity to Pseudomonas aeruginosa heme oxygenase | 17629261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17629261 | 10.1021/jm0700969 | Unchecked | 2 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | Mycobacterium tuberculosis | 2 |
| 17629261 | 10.1021/jm0700969 | Heme oxygenase | 1 |
| 17629261 | 10.1021/jm0700969 | Pseudomonas aeruginosa | 1 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | No relevant target | 1 |
| 24836065 | 10.1016/j.ejmech.2014.04.077 | Mycobacterium tuberculosis | 1 |
| 33826327 | 10.1021/acs.jmedchem.0c01833 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine