Compound Detail
CHEMBL496076
ISOSTRYCHNOPENTAMINE Enter ChEMBL ID:
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CC[C@H]1CN2CCC3c4ccc(O)c([C@@H]5CCCN5C)c4NC3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C
Basic Information
| ChEMBL ID | CHEMBL496076 |
| Name | ISOSTRYCHNOPENTAMINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHIOYLXTHAIJLU-FVHQJPTNSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.8
MW (Da)
6.26
ALogP
5
HBA
3
HBD
57.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.98 | 6.9067 | 104.0 | 3 |
| HCT-116 CHEMBL394 | IC50 | 5.13 | 5.13 | 7470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 104.0 | nM | 6.98 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1... | 12398531 |
| Plasmodium falciparum | IC50 | = | 120.0 | nM | 6.92 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... | 12398531 |
| Plasmodium falciparum | IC50 | = | 152.0 | nM | 6.82 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... | 12398531 |
| HCT-116 | IC50 | = | 7470.0 | nM | 5.13 | Cytotoxicity against human HCT116 cells after 72 hrs by WST1 assay | 12398531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12398531 | 10.1021/np020070e | Plasmodium falciparum | 6 |
| 12398531 | 10.1021/np020070e | Unchecked | 3 |
| 12398531 | 10.1021/np020070e | HCT-116 | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine