Compound Detail
CHEMBL301307
ISOAAPTAMINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL301307 |
| Name | ISOAAPTAMINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPBUGSHDXOJPKR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
2.37
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sortase A CHEMBL5362 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.52 | 4.52 | 30130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sortase A | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET... | 34516107 |
| MDA-MB-231 | IC50 | = | 30130.0 | nM | 4.52 | Cytotoxicity against human MDA-MB-231 cells measured after 24 to 72 hrs by MTT c... | 39270448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20451377 | 10.1016/j.bmcl.2010.04.029 | Unchecked | 5 |
| 17716892 | 10.1016/j.bmcl.2007.08.007 | Staphylococcus aureus | 3 |
| 15043446 | 10.1021/np0204592 | OVCAR-3 | 1 |
| 39270448 | 10.1016/j.ejmech.2024.116850 | MDA-MB-231 | 1 |
| 15043446 | 10.1021/np0204592 | Enterobacter cloacae | 1 |
| 15043446 | 10.1021/np0204592 | Micrococcus luteus | 1 |
| 15043446 | 10.1021/np0204592 | Enterococcus faecalis | 1 |
| 15043446 | 10.1021/np0204592 | Streptococcus pneumoniae | 1 |
| 15043446 | 10.1021/np0204592 | Staphylococcus aureus | 1 |
| 15043446 | 10.1021/np0204592 | Candida albicans | 1 |
| 15043446 | 10.1021/np0204592 | Cryptococcus neoformans | 1 |
| 15043446 | 10.1021/np0204592 | P388 | 1 |
| 15027869 | 10.1021/jm030070r | P388 | 1 |
| 15043446 | 10.1021/np0204592 | SF-295 | 1 |
| 15043446 | 10.1021/np0204592 | A498 | 1 |
| 15043446 | 10.1021/np0204592 | NCI-H460 | 1 |
| 15043446 | 10.1021/np0204592 | KM-20L2 | 1 |
| 15043446 | 10.1021/np0204592 | SK-MEL-5 | 1 |
| 19269184 | 10.1016/j.bmc.2009.02.008 | Sortase A | 1 |
| 17716892 | 10.1016/j.bmcl.2007.08.007 | Sortase A | 1 |
Data from ChEMBL 36 via Core Engine