Compound Detail
CHEMBL4177101
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Basic Information
| ChEMBL ID | CHEMBL4177101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBTQGGJTFWBCHX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
234.7
MW (Da)
3.56
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase 1 CHEMBL5035 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| UDP-3-O-acyl-N-acetylglucosamine deacetylase CHEMBL3855 | IC50 | 4.37 | 4.295 | 43200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heme oxygenase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as re... | 29454190 |
| UDP-3-O-acyl-N-acetylglucosamine deacetylase | IC50 | = | 43200.0 | nM | 4.37 | Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobu... | 33210531 |
| UDP-3-O-acyl-N-acetylglucosamine deacetylase | IC50 | = | 60400.0 | nM | 4.22 | Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in ... | 33210531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33210531 | 10.1021/acs.jmedchem.0c01215 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | 2 |
| 29454190 | 10.1016/j.ejmech.2018.02.007 | Heme oxygenase 1 | 1 |
| 29454190 | 10.1016/j.ejmech.2018.02.007 | Heme oxygenase 2 | 1 |
| 29454190 | 10.1016/j.ejmech.2018.02.007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine