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Compound Detail

CHEMBL3264179

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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)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264179
Phase Preclinical
Structure Type MOL
InChI Key MOICQXYIHUWVTB-YWBKZELNSA-N
5
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

694.4
MW (Da)
8.01
ALogP
8
HBA
2
HBD
106.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H56ClN3O5
MW 694.36
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 1.29

Activity Summary

IC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 9.4 9.4 0.4 1
Plasmodium falciparum
CHEMBL364
 IC50 8.87 8.372 1.4 5
HepG2
CHEMBL395
 IC50 5.95 5.95 1111.0 1
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.63 5.63 2320.0 1
PBMC
CHEMBL613107
 IC50 5.58 5.58 2607.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2333 hr Homo sapiens
T1/2 0.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 0.399 nM 9.4 Inhibition of beta-hematin formation by BHIA assay 24742203
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 = 6.12 nM 8.21 Antimalarial activity against CQ, MFQ-susceptible Plasmodium falciparum D6 clone... 24742203
Plasmodium falciparum IC50 = 6.89 nM 8.16 Antimalarial activity against CQ-resistant, MFQ-susceptible Plasmodium falciparu... 24742203
Plasmodium falciparum IC50 = 9.19 nM 8.04 Antimalarial activity against CQ, MFQ-resistant Plasmodium falciparum TM91C235 c... 24742203
HepG2 IC50 = 1111.0 nM 5.95 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 24742203
Botulinum neurotoxin type A IC50 = 2320.0 nM 5.63 Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-termi... 24742203
PBMC IC50 = 2607.0 nM 5.58 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
24742203 10.1021/jm500033r No relevant target 1

Data from ChEMBL 36 via Core Engine