Compound Detail
CHEMBL3264190
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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](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUFVHTZOKPTJMG-XLOJCVSZSA-N |
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
773.5
MW (Da)
7.31
ALogP
9
HBA
2
HBD
126.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.87 | 8.364 | 1.4 | 5 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14480.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.6 | 4.6 | 24970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2333 | hr | Homo sapiens |
| T1/2 | 0.7833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.35 | nM | 8.87 | Antiparasitic activity against Plasmodium falciparum D6 | 31525705 |
| Plasmodium falciparum | IC50 | = | 2.63 | nM | 8.58 | Antiparasitic activity against Plasmodium falciparum W2 | 31525705 |
| Plasmodium falciparum | IC50 | = | 5.35 | nM | 8.27 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| Plasmodium falciparum | IC50 | = | 6.59 | nM | 8.18 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| Plasmodium falciparum | IC50 | = | 12.13 | nM | 7.92 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| HepG2 | IC50 | = | 14480.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 24970.0 | nM | 4.6 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742203 | 10.1021/jm500033r | Plasmodium falciparum | 8 |
| 24742203 | 10.1021/jm500033r | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 2 |
| 31525705 | 10.1016/j.ejmech.2019.05.043 | Plasmodium falciparum | 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