Compound Detail
CHEMBL3350560
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CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL3350560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCJDTHHXEQWNBO-KWHOMZPESA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
2.28
ALogP
8
HBA
4
HBD
137.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.17
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 670.0 | nM | 6.17 | In vitro inhibitory concentration against murine P388 leukemia cell proliferatio... | 10346933 |
| P388 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of P388 Leukemia cell proliferation | 9341921 |
| P388CPT5 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity measured against P388CPT5 cells resistant to Topoisom... | 9572888 |
| B16 | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of murine B16 Melanoma cell proliferation | 9341921 |
| P388 | IC50 | = | 1060.0 | nM | 5.97 | Antiproliferative activity measured against P388 Leukemia cells | 9572888 |
| CEM-SS | IC50 | = | 4000.0 | nM | 5.4 | Compound was tested for anti-HIV activity in HIV -I Lai infected CEM-SS cells. | 10346933 |
| CEM-SS | IC50 | = | 4170.0 | nM | 5.38 | Inhibitory concentration is tested in HIV-1 Lai-infected CEM-SS cells | 9572888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346933 | 10.1021/jm980702n | CEM-SS | 3 |
| 9572888 | 10.1021/jm970843+ | CEM-SS | 2 |
| 9572888 | 10.1021/jm970843+ | P388 | 1 |
| 26091285 | 10.1021/acs.jnatprod.5b00429 | Staphylococcus aureus | 1 |
| 26091285 | 10.1021/acs.jnatprod.5b00429 | Escherichia coli | 1 |
| 26091285 | 10.1021/acs.jnatprod.5b00429 | PC-3 | 1 |
| 26091285 | 10.1021/acs.jnatprod.5b00429 | A549 | 1 |
| 26091285 | 10.1021/acs.jnatprod.5b00429 | NON-PROTEIN TARGET | 1 |
| 9572888 | 10.1021/jm970843+ | Unchecked | 1 |
| 9572888 | 10.1021/jm970843+ | DNA topoisomerase 1 | 1 |
| 9572888 | 10.1021/jm970843+ | Bacillus cereus | 1 |
| 9572888 | 10.1021/jm970843+ | P388CPT5 | 1 |
| 10346933 | 10.1021/jm980702n | P388 | 1 |
| 9572888 | 10.1021/jm970843+ | Protein kinase C (PKC) | 1 |
| 9341921 | 10.1021/jm9702084 | DNA topoisomerase 1 | 1 |
| 9341921 | 10.1021/jm9702084 | Bacillus cereus | 1 |
| 9341921 | 10.1021/jm9702084 | P388 | 1 |
| 9341921 | 10.1021/jm9702084 | B16 | 1 |
| 9341921 | 10.1021/jm9702084 | Protein kinase C alpha type | 1 |
| 10346933 | 10.1021/jm980702n | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine