Compound Detail
CHEMBL3264184
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CC(=O)N[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)CCCNCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3264184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWPCLFZLGQXGOJ-IAKKQPNNSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
723.4
MW (Da)
7.55
ALogP
8
HBA
3
HBD
118.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.82 | 7.8067 | 15.2 | 3 |
| HepG2 CHEMBL395 | IC50 | 5.72 | 5.72 | 1922.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.61 | 5.61 | 2460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 15.21 | nM | 7.82 | Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... | 24742203 |
| Plasmodium falciparum | IC50 | = | 15.21 | nM | 7.82 | Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... | 24742203 |
| Plasmodium falciparum | IC50 | = | 16.59 | nM | 7.78 | Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... | 24742203 |
| HepG2 | IC50 | = | 1922.0 | nM | 5.72 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 24742203 |
| Botulinum neurotoxin type A | IC50 | = | 2460.0 | nM | 5.61 | 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 | 5 |
| 24742203 | 10.1021/jm500033r | Unchecked | 3 |
| 24742203 | 10.1021/jm500033r | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine