Compound Detail
CHEMBL583091
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CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5ncccc45)C3)C(=O)O[C@]12C
Basic Information
| ChEMBL ID | CHEMBL583091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDQOBNRCVYTPOK-RXARNIECSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
796.0
MW (Da)
3.36
ALogP
14
HBA
2
HBD
181.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.1
Ki 1 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A CHEMBL2364675 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A | Ki | = | 5.6 | nM | 8.25 | Inhibition of CYP3A in human liver microsomes assessed as hydroxymidazolam forma... | 19775168 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of human ERG by patch-clamp assay | 19775168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19775168 | 10.1021/jm900729s | Streptococcus pneumoniae | 3 |
| 19775168 | 10.1021/jm900729s | ADMET | 2 |
| 19775168 | 10.1021/jm900729s | Streptococcus pyogenes | 1 |
| 19775168 | 10.1021/jm900729s | Haemophilus influenzae | 1 |
| 19775168 | 10.1021/jm900729s | Liver microsomes | 1 |
| 19775168 | 10.1021/jm900729s | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19775168 | 10.1021/jm900729s | Cytochrome P450 3A | 1 |
Data from ChEMBL 36 via Core Engine