Compound Detail
CHEMBL463268
VERRUCULOGEN Enter ChEMBL ID:
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COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL463268 |
| Name | VERRUCULOGEN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRXYHMMJJCTUMY-KZXQSYCZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
2.86
ALogP
8
HBA
2
HBD
113.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 12900.0 | nM | 4.89 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
| K562 | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 19256529 |
| Rhodesain | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by sp... | 20303767 |
| Jurkat | IC50 | = | 97000.0 | nM | 4.01 | Cytotoxicity against human Jurkat cells after 40 hrs bioluminescence assay | 20303767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2045816 | 10.1021/np50073a020 | Ileum | 8 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | ADMET | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Mus musculus | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Molecular identity unknown | 1 |
| 22409377 | 10.1021/jf300146n | Botrytis cinerea | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium oxysporum f. sp. niveum | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium oxysporum f. sp. vasinfectum | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium graminearum | 1 |
| 22409377 | 10.1021/jf300146n | Artemia salina | 1 |
| 22409377 | 10.1021/jf300146n | Mythimna separata | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Jurkat | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Rhodesain | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Trypanosoma brucei brucei | 1 |
| 19256529 | 10.1021/np800700e | PC-12 | 1 |
| 19256529 | 10.1021/np800700e | MCF7 | 1 |
| 19256529 | 10.1021/np800700e | K562 | 1 |
| 19256529 | 10.1021/np800700e | KB | 1 |
Data from ChEMBL 36 via Core Engine