Compound Detail
CHEMBL3577668
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CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3577668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEPMSUJGYKZLRC-ZCUANGBISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
1.11
ALogP
10
HBA
5
HBD
163.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Bacillus spizizenii CHEMBL613907 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 1100.0 | nM | 5.96 | Antimycobacterial activity against Mycobacterium bovis BCG | 25789410 |
| Bacillus spizizenii | IC50 | = | 2400.0 | nM | 5.62 | Antibacterial activity against Bacillus subtilis ATCC 6633 after 24 hrs by spect... | 25789410 |
| Bacillus subtilis | IC50 | = | 2800.0 | nM | 5.55 | Antibacterial activity against Bacillus subtilis ATCC 6051 after 24 hrs by spect... | 25789410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Staphylococcus aureus | 4 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Mycobacterium tuberculosis | 2 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Bacillus subtilis | 2 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Bacillus spizizenii | 2 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Escherichia coli | 2 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Pseudomonas aeruginosa | 2 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | Candida albicans | 2 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | SW-620 | 1 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | HepG2 | 1 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | NON-PROTEIN TARGET | 1 |
| 25789410 | 10.1021/acs.jnatprod.5b00095 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine