Compound Detail
CHEMBL405863
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCn3cnc4cccnc43)C(=O)O[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL405863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTEVRIKKCSOLOA-AKGQNOEZSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
949.2
MW (Da)
4.81
ALogP
18
HBA
2
HBD
199.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Kd 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacterial 70S ribosome CHEMBL2363135 | Kd | 7.58 | 7.58 | 26.0 | 1 |
| Bacterial 70S ribosome CHEMBL2363135 | IC50 | 6.96 | 6.712 | 110.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacterial 70S ribosome | Kd | = | 26.0 | nM | 7.58 | Displacement of [14C]ERY from erythromycin-sensitive Escherichia coli BL21 ribos... | 17923495 |
| Bacterial 70S ribosome | IC50 | = | 110.0 | nM | 6.96 | Inhibition of ribosomal activity in erythromycin-sensitive Propionibacterium acn... | 17923495 |
| Bacterial 70S ribosome | IC50 | = | 120.0 | nM | 6.92 | Inhibition of ribosomal activity in erythromycin-resistant Propionibacterium acn... | 17923495 |
| Bacterial 70S ribosome | IC50 | = | 190.0 | nM | 6.72 | Inhibition of ribosomal activity in erythromycin-resistant Propionibacterium acn... | 17923495 |
| Bacterial 70S ribosome | IC50 | = | 260.0 | nM | 6.58 | Inhibition of ribosomal activity in erythromycin-resistant Propionibacterium acn... | 17923495 |
| Bacterial 70S ribosome | IC50 | = | 420.0 | nM | 6.38 | Inhibition of ribosomal activity in erythromycin-sensitive Escherichia coli BL21... | 17923495 |
| Unchecked | IC50 | = | 850.0 | nM | 6.07 | Inhibition of ribosomal activity in erythromycin-sensitive Escherichia coli BL21... | 17923495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17387155 | 10.1128/aac.00062-07 | Cutibacterium acnes | 33 |
| 17923495 | 10.1128/aac.00672-07 | Bacterial 70S ribosome | 7 |
| 17387155 | 10.1128/aac.00062-07 | Staphylococcus aureus | 3 |
| 17387155 | 10.1128/aac.00062-07 | NON-PROTEIN TARGET | 2 |
| 17387155 | 10.1128/aac.00062-07 | Corynebacterium diphtheriae | 1 |
| 17387155 | 10.1128/aac.00062-07 | Corynebacterium amycolatum | 1 |
| 17387155 | 10.1128/aac.00062-07 | Corynebacterium jeikeium | 1 |
| 17387155 | 10.1128/aac.00062-07 | Corynebacterium minutissimum | 1 |
| 17387155 | 10.1128/aac.00062-07 | Staphylococcus epidermidis | 1 |
| 17387155 | 10.1128/aac.00062-07 | Streptococcus pyogenes | 1 |
| 17387155 | 10.1128/aac.00062-07 | Streptococcus equi subsp. zooepidemicus | 1 |
| 17923495 | 10.1128/aac.00672-07 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine