Compound Detail
CHEMBL1089088
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CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL1089088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXWHYQLJXLMKDT-WRFANHODSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
0.60
ALogP
7
HBA
1
HBD
87.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... | 38181652 |
| NCI-H460 | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell growth i... | 38181652 |
| Trypanosoma brucei brucei | IC50 | = | 6500.0 | nM | 5.19 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| HepG2 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human HepG2 cells assessed as reduction in cell growth incu... | 38181652 |
| Rhodesain | IC50 | = | 12800.0 | nM | 4.89 | Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by sp... | 20303767 |
| SF-268 | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human SF-268 cells assessed as reduction in cell growth inc... | 38181652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Trypanosoma brucei brucei | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Rhodesain | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Jurkat | 1 |
| 22975593 | 10.1016/j.ejmech.2012.08.010 | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 22975593 | 10.1016/j.ejmech.2012.08.010 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | SF-268 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | MCF7 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | NCI-H460 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine