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Compound Detail

CHEMBL3264174

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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](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264174
Phase Preclinical
Structure Type MOL
InChI Key LNHVFSACUBPBGF-HFDNLRPQSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

682.4
MW (Da)
7.41
ALogP
8
HBA
3
HBD
109.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H56ClN3O5
MW 682.35
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 1.37

Activity Summary

IC50 8 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.87 8.468 1.4 5
HepG2
CHEMBL395
 IC50 5.56 5.56 2729.0 1
PBMC
CHEMBL613107
 IC50 5.55 5.55 2814.0 1
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.33 5.33 4680.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Homo sapiens
T1/2 0.5 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 = 2.91 nM 8.54 Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... 24742203
Plasmodium falciparum IC50 = 6.58 nM 8.18 Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... 24742203
Plasmodium falciparum IC50 = 6.71 nM 8.17 Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... 24742203
HepG2 IC50 = 2729.0 nM 5.56 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 24742203
PBMC IC50 = 2814.0 nM 5.55 Cytotoxicity against human PBMC assessed as inhibition of cell survival after 72... 24742203
Botulinum neurotoxin type A IC50 = 4680.0 nM 5.33 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 PBMC 1
24742203 10.1021/jm500033r Liver microsome 1
24742203 10.1021/jm500033r Liver 1

Data from ChEMBL 36 via Core Engine