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Compound Detail

CHEMBL4858727

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CN1CCN(c2ccc(Nc3nccc(Nc4ccc5nc[nH]c5c4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858727
Phase Preclinical
Structure Type MOL
InChI Key XXOBAQLQTOHQGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.59
ALogP
7
HBA
3
HBD
85.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N8
MW 400.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.18 6.18 660.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.8 mL.min-1.g-1 Homo sapiens
CL 6.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 660.0 nM 6.18 Antimalarial activity against chloroquine-sensitive plasmodium falciparum 3D7 in... 34479064

Literature References

PubMed DOI Target Context # Activities
34479064 10.1016/j.bmc.2021.116348 ADMET 4
34479064 10.1016/j.bmc.2021.116348 No relevant target 2
34479064 10.1016/j.bmc.2021.116348 Mitogen-activated protein kinase 8 1
34479064 10.1016/j.bmc.2021.116348 Mitogen-activated protein kinase 3 1
34479064 10.1016/j.bmc.2021.116348 Mitogen-activated protein kinase kinase kinase 1 1
34479064 10.1016/j.bmc.2021.116348 Receptor tyrosine-protein kinase erbB-4 1
34479064 10.1016/j.bmc.2021.116348 Plasmodium falciparum 1
34479064 10.1016/j.bmc.2021.116348 HepG2 1
34479064 10.1016/j.bmc.2021.116348 Aurora kinase A 1
34479064 10.1016/j.bmc.2021.116348 Vascular endothelial growth factor receptor 1 1
34479064 10.1016/j.bmc.2021.116348 Tyrosine-protein kinase JAK3 1
34479064 10.1016/j.bmc.2021.116348 Cyclin-dependent kinase 2 1
34479064 10.1016/j.bmc.2021.116348 Nuclear receptor subfamily 2 group C member 2 1
34479064 10.1016/j.bmc.2021.116348 Serine/threonine-protein kinase pim-1 1

Data from ChEMBL 36 via Core Engine