Compound Detail
CHEMBL3290356
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COc1cnc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3290356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKKZLYGFLBUKP-MSOLQXFVSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
1.33
ALogP
9
HBA
2
HBD
110.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.48 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated su... | 24809953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24809953 | 10.1021/jm500432n | Mycobacterium tuberculosis | 4 |
| 24809953 | 10.1021/jm500432n | Caco-2 | 2 |
| 24809953 | 10.1021/jm500432n | DNA gyrase subunit A/DNA gyrase subunit B | 1 |
| 24809953 | 10.1021/jm500432n | No relevant target | 1 |
| 24809953 | 10.1021/jm500432n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24809953 | 10.1021/jm500432n | Plasma | 1 |
| 24809953 | 10.1021/jm500432n | Unchecked | 1 |
| 24809953 | 10.1021/jm500432n | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine