Compound Detail
CHEMBL488302
SPIROTRYPROSTATIN B Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc2c(c1)NC(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
Basic Information
| ChEMBL ID | CHEMBL488302 |
| Name | SPIROTRYPROSTATIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHQKDPCPFNXIDU-ZJBJCVSYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
1.95
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 6 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.08 | 5.08 | 8290.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.01 | 5.01 | 9710.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
| 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 |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 5700.0 | nM | 5.24 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| A549 | IC50 | = | 8290.0 | nM | 5.08 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 18505285 |
| HL-60 | IC50 | = | 9710.0 | nM | 5.01 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 18505285 |
| Molecular identity unknown | IC50 | = | 14000.0 | nM | 4.85 | Cell cycle arrest in mouse tsFT210 cells assessed as accumulation of cells at G2... | 20483620 |
| Jurkat | IC50 | = | 21100.0 | nM | 4.68 | Cytotoxicity against human Jurkat cells after 40 hrs bioluminescence assay | 20303767 |
| 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 |
| 18505285 | 10.1021/np700737g | A549 | 1 |
| 18505285 | 10.1021/np700737g | HL-60 | 1 |
| 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 |
| 20483620 | 10.1016/j.bmc.2010.04.079 | Molecular identity unknown | 1 |
| 22409377 | 10.1021/jf300146n | Artemia salina | 1 |
Data from ChEMBL 36 via Core Engine