Compound Detail
CHEMBL291324
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Basic Information
| ChEMBL ID | CHEMBL291324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVMRLFSFHWCUCG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
155.1
MW (Da)
-0.67
ALogP
6
HBA
3
HBD
127.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Dihydropteroate synthase CHEMBL4032 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Dihydropteroate synthase CHEMBL1075045 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of CDK1 | 16584130 |
| Cyclin-dependent kinase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of CDK2 | 16584130 |
| Cyclin-dependent kinase 4 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of CDK4 | 16584130 |
| Dihydropteroate synthase | IC50 | = | 5800.0 | nM | 5.24 | In vitro inhibition of dihydropteroate synthase from Escherichia coli. | 3906132 |
| Dihydropteroate synthase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) a... | 19899766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19899766 | 10.1021/jm900861d | Dihydropteroate synthase | 2 |
| 3906132 | 10.1021/jm00150a019 | Dihydropteroate synthase | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 4 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 2 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine