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Compound Detail

CHEMBL3264178

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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(=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 CHEMBL3264178
Phase Preclinical
Structure Type MOL
InChI Key GYRFRFOKLUQHEH-BHYNYORESA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

680.3
MW (Da)
7.62
ALogP
8
HBA
2
HBD
106.6
PSA (Ų)
0.18
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 C39H54ClN3O5
MW 680.33
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 1.31

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 8.372 1.4 5
HepG2
CHEMBL395
 IC50 5.71 5.71 1929.0 1
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.24 5.24 5700.0 1
PBMC
CHEMBL613107
 IC50 4.28 4.28 52240.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1 hr Homo sapiens
T1/2 0.2167 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 = 3.38 nM 8.47 Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... 24742203
Plasmodium falciparum IC50 = 6.47 nM 8.19 Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... 24742203
Plasmodium falciparum IC50 = 17.64 nM 7.75 Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... 24742203
HepG2 IC50 = 1929.0 nM 5.71 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 24742203
Botulinum neurotoxin type A IC50 = 5700.0 nM 5.24 Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... 24742203
PBMC IC50 = 52240.0 nM 4.28 Cytotoxicity against human PBMC assessed as inhibition of cell survival after 72... 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