Compound Detail
CHEMBL1096602
ARANCIAMYCIN Enter ChEMBL ID:
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CO[C@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@@H](C)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1096602 |
| Name | ARANCIAMYCIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGCZNTNNZCKKFG-LJUYJRHKSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
0.37
ALogP
12
HBA
5
HBD
189.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Bacillus spizizenii CHEMBL613907 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 38412432 |
| Mycobacterium tuberculosis | IC50 | = | 1700.0 | nM | 5.77 | Antimycobacterial activity against Mycobacterium bovis BCG | 25789410 |
| HeLa | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human HeLa cells after 48 hrs by WST8 assay | 20192240 |
| A549 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 38412432 |
| HL-60 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human HL60 cells after 48 hrs by WST8 assay | 20192240 |
| Bacillus spizizenii | IC50 | = | 5800.0 | nM | 5.24 | Antibacterial activity against Bacillus subtilis ATCC 6633 after 24 hrs by spect... | 25789410 |
| Bacillus subtilis | IC50 | = | 6000.0 | nM | 5.22 | Antibacterial activity against Bacillus subtilis ATCC 6051 after 24 hrs by spect... | 25789410 |
| HepG2 | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 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 |
| 20192240 | 10.1021/np9007409 | HeLa | 1 |
| 20192240 | 10.1021/np9007409 | HL-60 | 1 |
| 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 |
| 38412432 | 10.1021/acs.jnatprod.3c00947 | A549 | 1 |
| 38412432 | 10.1021/acs.jnatprod.3c00947 | PC-3 | 1 |
| 38412432 | 10.1021/acs.jnatprod.3c00947 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine