Compound Detail
CHEMBL3264500
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
CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOXUEIRNENWAEO-JGOGGBIOSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
695.4
MW (Da)
7.77
ALogP
8
HBA
3
HBD
115.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.86
Ki 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.86 | 6.73 | 138.5 | 3 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 5.46 | 5.46 | 3450.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.98 | 4.98 | 10419.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 138.49 | nM | 6.86 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| Plasmodium falciparum | IC50 | = | 194.6 | nM | 6.71 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| Plasmodium falciparum | IC50 | = | 242.74 | nM | 6.62 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 1040.0 | nM | 5.98 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| Botulinum neurotoxin type A | Ki | = | 3450.0 | nM | 5.46 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| HepG2 | IC50 | = | 10419.0 | nM | 4.98 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 24742203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742203 | 10.1021/jm500033r | Plasmodium falciparum | 8 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 3 |
| 24742203 | 10.1021/jm500033r | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine