Compound Detail
CHEMBL3264499
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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)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYUIJQKGOAOEDP-HFDNLRPQSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
681.4
MW (Da)
7.38
ALogP
8
HBA
3
HBD
115.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.84
Ki 1 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.84 | 6.82 | 143.8 | 3 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 5.49 | 5.49 | 3220.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.25 | 5.25 | 5610.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.1 | 5.1 | 7881.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 143.83 | nM | 6.84 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| Plasmodium falciparum | IC50 | = | 146.77 | nM | 6.83 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| Plasmodium falciparum | IC50 | = | 161.44 | nM | 6.79 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 810.0 | nM | 6.09 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| Botulinum neurotoxin type A | Ki | = | 3220.0 | nM | 5.49 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| HepG2 | IC50 | = | 5610.0 | nM | 5.25 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 24742203 |
| PBMC | IC50 | = | 7881.0 | nM | 5.1 | Cytotoxicity against human PBMC assessed as inhibition of cell survival after 72... | 24742203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742203 | 10.1021/jm500033r | Plasmodium falciparum | 8 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 6 |
| 24742203 | 10.1021/jm500033r | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | HepG2 | 1 |
| 24742203 | 10.1021/jm500033r | PBMC | 1 |
Data from ChEMBL 36 via Core Engine