Compound Detail
CHEMBL383917
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Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL383917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMONLCFJGCJROJ-WDEREUQCSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
0.83
ALogP
7
HBA
2
HBD
99.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.6867 | 200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Escherichia coli gyrase | 17064062 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Escherichia coli H560 DNA gyrase assessed as DNA cleavage | 17196390 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Escherichia coli DNA gyrase | 18752951 |
| DNA gyrase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of recombinant full-length C-terminal His6-tagged Escherichia coli DN... | 32634310 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of recombinant full-length C-terminal His6-tagged Escherichia coli DN... | 32634310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17261623 | 10.1128/aac.01321-06 | Streptococcus pneumoniae | 19 |
| 17261623 | 10.1128/aac.01321-06 | Staphylococcus aureus | 13 |
| 17261623 | 10.1128/aac.01321-06 | Enterococcus faecalis | 8 |
| 17064062 | 10.1021/jm060505l | Staphylococcus aureus | 7 |
| 17261623 | 10.1128/aac.01321-06 | Streptococcus pyogenes | 6 |
| 17261623 | 10.1128/aac.01321-06 | Enterococcus faecium | 5 |
| 17064062 | 10.1021/jm060505l | Enterococcus faecalis | 5 |
| 17064062 | 10.1021/jm060505l | Escherichia coli | 4 |
| 17261623 | 10.1128/aac.01321-06 | Haemophilus influenzae | 4 |
| 17261623 | 10.1128/aac.01321-06 | Klebsiella pneumoniae | 4 |
| 17064062 | 10.1021/jm060505l | Streptococcus pyogenes | 4 |
| 17261623 | 10.1128/aac.01321-06 | NON-PROTEIN TARGET | 4 |
| 17261623 | 10.1128/aac.01321-06 | Moraxella catarrhalis | 4 |
| 17261623 | 10.1128/aac.01321-06 | Escherichia coli | 4 |
| 32634310 | 10.1021/acs.jmedchem.0c00347 | Pseudomonas aeruginosa | 3 |
| 17064062 | 10.1021/jm060505l | DNA gyrase | 3 |
| 17261623 | 10.1128/aac.01321-06 | Staphylococcus epidermidis | 3 |
| 17261623 | 10.1128/aac.01321-06 | Staphylococcus haemolyticus | 2 |
| 17064062 | 10.1021/jm060505l | Streptococcus pneumoniae | 2 |
| 17261623 | 10.1128/aac.01321-06 | Enterococcus casseliflavus | 2 |
Data from ChEMBL 36 via Core Engine