Compound Detail
CHEMBL3264504
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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(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLFQGKHYQPSEPT-OKYQISJISA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
737.5
MW (Da)
8.71
ALogP
8
HBA
1
HBD
84.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.25 | 7.0667 | 57.0 | 3 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.28 | 5.28 | 5278.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 56.95 | nM | 7.25 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| Plasmodium falciparum | IC50 | = | 74.58 | nM | 7.13 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| Plasmodium falciparum | IC50 | = | 151.87 | nM | 6.82 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| HepG2 | IC50 | = | 5278.0 | nM | 5.28 | 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 | 3 |
| 24742203 | 10.1021/jm500033r | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 2 |
| 24742203 | 10.1021/jm500033r | HepG2 | 1 |
| 24742203 | 10.1021/jm500033r | Liver microsome | 1 |
| 24742203 | 10.1021/jm500033r | Liver | 1 |
Data from ChEMBL 36 via Core Engine