Compound Detail
CHEMBL433680
ANGUIDIN Enter ChEMBL ID:
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CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
Basic Information
| ChEMBL ID | CHEMBL433680 |
| Name | ANGUIDIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUGQEEXBDZWUJY-NMAPUUFXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
1.12
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
EC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | EC50 | 8.57 | 8.57 | 2.7 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194 | IC50 | 4.51 | 4.51 | 30800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | EC50 | = | 2.7 | nM | 8.57 | Cytotoxicity against human K562 cells by MTT assay | 18327910 |
| X-box-binding protein 1 | IC50 | = | 160.0 | nM | 6.8 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| Mitochondrial import inner membrane translocase subunit TIM10 | IC50 | = | 30800.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678412 | 10.1021/jm030090t | NON-PROTEIN TARGET | 2 |
| 18327910 | 10.1021/np070562x | Mus musculus | 2 |
| 19586689 | 10.1016/j.ejmech.2009.06.012 | Saccharomyces cerevisiae | 2 |
| 13678412 | 10.1021/jm030090t | MC-38 | 2 |
| 13678412 | 10.1021/jm030090t | HCT-116 | 1 |
| 13678412 | 10.1021/jm030090t | Unchecked | 1 |
| 13678412 | 10.1021/jm030090t | A498 | 1 |
| 13678412 | 10.1021/jm030090t | 786-0 | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 13678412 | 10.1021/jm030090t | SK-MEL-2 | 1 |
| 13678412 | 10.1021/jm030090t | M14 | 1 |
| 13678412 | 10.1021/jm030090t | HCT-15 | 1 |
| 13678412 | 10.1021/jm030090t | L1210 | 1 |
| 13678412 | 10.1021/jm030090t | COLO 205 | 1 |
| 13678412 | 10.1021/jm030090t | NCI-H522 | 1 |
| 13678412 | 10.1021/jm030090t | NCI-H226 | 1 |
| 13678412 | 10.1021/jm030090t | A549 | 1 |
| 13678412 | 10.1021/jm030090t | MOLT-4 | 1 |
| 13678412 | 10.1021/jm030090t | HL-60 | 1 |
| 13678412 | 10.1021/jm030090t | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine