Compound Detail
CHEMBL213493
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Basic Information
| ChEMBL ID | CHEMBL213493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLJJKXWBLJQDDT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
220.7
MW (Da)
3.17
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 6.26 | 5.745 | 550.0 | 2 |
| UDP-3-O-acyl-N-acetylglucosamine deacetylase CHEMBL3855 | IC50 | 3.96 | 3.93 | 111000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of rat testis 17,20 lyase component of P450-17alpha | 16870430 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 5850.0 | nM | 5.23 | Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha | 16870430 |
| UDP-3-O-acyl-N-acetylglucosamine deacetylase | IC50 | = | 111000.0 | nM | 3.96 | Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in ... | 33210531 |
| UDP-3-O-acyl-N-acetylglucosamine deacetylase | IC50 | = | 125000.0 | nM | 3.9 | Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobu... | 33210531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16870430 | 10.1016/j.bmcl.2006.06.092 | Steroid 17-alpha-hydroxylase/17,20 lyase | 4 |
| 33210531 | 10.1021/acs.jmedchem.0c01215 | UDP-3-O-acyl-N-acetylglucosamine deacetylase | 2 |
Data from ChEMBL 36 via Core Engine