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Compound Detail

CHEMBL3264501

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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)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264501
Phase Preclinical
Structure Type MOL
InChI Key XWFUAKNPXKWJHP-JGOGGBIOSA-N
4
Targets
10
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

695.4
MW (Da)
7.72
ALogP
8
HBA
2
HBD
106.8
PSA (Ų)
0.23
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 C40H59ClN4O4
MW 695.39
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 1.11

Activity Summary

IC50 10 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.54 7.9929 2.9 7
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.94 5.94 1140.0 1
PBMC
CHEMBL613107
 IC50 5.59 5.59 2588.0 1
HepG2
CHEMBL395
 IC50 4.84 4.84 14381.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.88 nM 8.54 Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... 24742203
Plasmodium falciparum IC50 = 3.6 nM 8.44 Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... 24742203
Plasmodium falciparum IC50 = 3.74 nM 8.43 Antiparasitic activity against Plasmodium falciparum W2 31525705
Plasmodium falciparum IC50 = 4.46 nM 8.35 Antiparasitic activity against Plasmodium falciparum D6 31525705
Plasmodium falciparum IC50 = 6.18 nM 8.21 Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... 24742203
Plasmodium falciparum IC50 = 9.2 nM 8.04 Antiparasitic activity against Plasmodium falciparum TM91C235 31525705
Botulinum neurotoxin type A IC50 = 1140.0 nM 5.94 Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... 24742203
Plasmodium falciparum IC50 = 1140.0 nM 5.94 Antiparasitic activity against Plasmodium falciparum BoNT/A LC 31525705
PBMC IC50 = 2588.0 nM 5.59 Cytotoxicity against human PBMC assessed as inhibition of cell survival after 72... 24742203
HepG2 IC50 = 14381.0 nM 4.84 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
31525705 10.1016/j.ejmech.2019.05.043 Plasmodium falciparum 6
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
24742203 10.1021/jm500033r Liver microsome 1
24742203 10.1021/jm500033r Liver 1
24742203 10.1021/jm500033r Plasmodium berghei 1
24742203 10.1021/jm500033r Mus musculus 1

Data from ChEMBL 36 via Core Engine