Compound Detail
CHEMBL3264498
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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)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3264498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPARYIPFQNWUPT-CKMIRUCBSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
723.4
MW (Da)
8.37
ALogP
8
HBA
2
HBD
92.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.44 | 7.1633 | 36.1 | 3 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.11 | 5.11 | 7838.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.86 | 4.86 | 13823.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 36.14 | nM | 7.44 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| Plasmodium falciparum | IC50 | = | 88.71 | nM | 7.05 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| Plasmodium falciparum | IC50 | = | 100.81 | nM | 7.0 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 1340.0 | nM | 5.87 | Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... | 24742203 |
| PBMC | IC50 | = | 7838.0 | nM | 5.11 | Cytotoxicity against human PBMC assessed as inhibition of cell survival after 72... | 24742203 |
| HepG2 | IC50 | = | 13823.0 | nM | 4.86 | 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 | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | Botulinum neurotoxin type A | 2 |
| 24742203 | 10.1021/jm500033r | HepG2 | 1 |
| 24742203 | 10.1021/jm500033r | PBMC | 1 |
Data from ChEMBL 36 via Core Engine