Compound Detail
CHEMBL2440274
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Basic Information
| ChEMBL ID | CHEMBL2440274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJZXKAQCQFUJDB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.8
MW (Da)
4.96
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 CHEMBL3475 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 4.88 | 3800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 73500.0 | nM | Rattus norvegicus |
| T1/2 | 10.4 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen activator inhibitor 1 | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-n... | 29366646 |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of Pseudomonas aeruginosa His-6-tagged PqsD expressed in Escherichia ... | 24589489 |
| Unchecked | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of Escherichia coli RNA polymerase by transcription assay | 24112046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29366646 | 10.1016/j.bmcl.2017.11.016 | Rattus norvegicus | 3 |
| 24112046 | 10.1021/jm400485e | Escherichia coli | 1 |
| 24112046 | 10.1021/jm400485e | Unchecked | 1 |
| 24589489 | 10.1016/j.ejmech.2014.02.014 | Unchecked | 1 |
| 29366646 | 10.1016/j.bmcl.2017.11.016 | Plasminogen activator inhibitor 1 | 1 |
Data from ChEMBL 36 via Core Engine