Compound Detail
CHEMBL4214440
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Basic Information
| ChEMBL ID | CHEMBL4214440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYWNBAAYIRBHCX-WSDLNYQXSA-N |
3
Targets
4
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.09
ALogP
4
HBA
3
HBD
87.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.62
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Undecaprenyl-diphosphatase CHEMBL4295581 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.62 | 4.585 | 24000.0 | 2 |
| Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) CHEMBL4295580 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 690.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 115.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.36 | L/hr | Rattus norvegicus |
| T1/2 | 4.867 | hr | Homo sapiens |
| T1/2 | 4.43 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Undecaprenyl-diphosphatase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of Escherichia coli UPPP expressed in Escherichia coli C41(DE3) using... | 29459278 |
| Unchecked | EC50 | = | 24000.0 | nM | 4.62 | Induction of proton motive force collapse in Escherichia coli inverted membrane ... | 29459278 |
| Unchecked | EC50 | = | 28000.0 | nM | 4.55 | Induction of proton motive force collapse in Escherichia coli inverted membrane ... | 29459278 |
| Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of Escherichia coli UPPS using IPP and FPP as substrate preincubated ... | 29459278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Staphylococcus aureus | 29 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | ADMET | 5 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Rattus norvegicus | 5 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Unchecked | 4 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Mus musculus | 3 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | J774 | 1 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | HRT-18 cell line | 1 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Undecaprenyl-diphosphatase | 1 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Farnesyl pyrophosphate synthase | 1 |
| 29459278 | 10.1016/j.ejmech.2018.02.031 | Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) | 1 |
Data from ChEMBL 36 via Core Engine