Compound Detail
CHEMBL3264171
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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3264171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZCJJUQUFAXPLI-AFBSPGJWSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
738.4
MW (Da)
8.37
ALogP
9
HBA
2
HBD
115.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.58
Ki 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.58 | 8.115 | 2.6 | 4 |
| HepG2 CHEMBL395 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.64 | 5.64 | 2280.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 5.25 | 5.25 | 5670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2.63 | nM | 8.58 | Antiparasitic activity against Plasmodium falciparum W2 | 31525705 |
| Plasmodium falciparum | IC50 | = | 9.42 | nM | 8.03 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| Plasmodium falciparum | IC50 | = | 9.72 | nM | 8.01 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| Plasmodium falciparum | IC50 | = | 14.54 | nM | 7.84 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| HepG2 | IC50 | = | 980.0 | nM | 6.01 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| Botulinum neurotoxin type A | Ki | = | 5670.0 | nM | 5.25 | 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 | Botulinum neurotoxin type A | 3 |
| 24742203 | 10.1021/jm500033r | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | HepG2 | 1 |
| 31525705 | 10.1016/j.ejmech.2019.05.043 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine