Compound Detail
CHEMBL3608757
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O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)C[C@@H]3F)nc2N1
Basic Information
| ChEMBL ID | CHEMBL3608757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUSQQRMJLSDTHG-FCHUYYIVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
2.51
ALogP
10
HBA
2
HBD
123.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.12 | 4.12 | 75000.0 | 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 | = | 800.0 | nM | 6.1 | Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoili... | 26191359 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of human ERG by IonWorks assay | 26191359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191359 | 10.1021/ml500531p | Mycobacterium tuberculosis | 9 |
| 26191359 | 10.1021/ml500531p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26191359 | 10.1021/ml500531p | No relevant target | 1 |
| 26191359 | 10.1021/ml500531p | Caco-2 | 1 |
| 26191359 | 10.1021/ml500531p | DNA gyrase subunit A/DNA gyrase subunit B | 1 |
Data from ChEMBL 36 via Core Engine