Compound Detail
CHEMBL549475
SPIROTRYPROSTATIN A Enter ChEMBL ID:
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COc1ccc2c(c1)NC(=O)[C@@]21C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
Basic Information
| ChEMBL ID | CHEMBL549475 |
| Name | SPIROTRYPROSTATIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQJKGSIAJNXSCM-ORGXJRBJSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
1.83
ALogP
4
HBA
1
HBD
79.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 19256529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 19256529 | 10.1021/np800700e | KB | 1 |
| 19256529 | 10.1021/np800700e | K562 | 1 |
| 19256529 | 10.1021/np800700e | MCF7 | 1 |
| 19256529 | 10.1021/np800700e | PC-12 | 1 |
| 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 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | MDA-MB-468 | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | MCF7 | 1 |
| 20483620 | 10.1016/j.bmc.2010.04.079 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine