Compound Detail
CHEMBL3608746
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O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cncnc6)nc54)CC3)nc2N1
Basic Information
| ChEMBL ID | CHEMBL3608746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVKPYCRUFDVEOY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
1.96
ALogP
11
HBA
2
HBD
136.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
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 | = | 173.0 | nM | 6.76 | Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoili... | 26191359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191359 | 10.1021/ml500531p | Mycobacterium tuberculosis | 6 |
| 26191359 | 10.1021/ml500531p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26191359 | 10.1021/ml500531p | DNA gyrase subunit A/DNA gyrase subunit B | 1 |
Data from ChEMBL 36 via Core Engine