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Compound Detail

CHEMBL4096235

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CN1CCN(CCNc2nc(Nc3ccc(Cl)c(F)c3)nc3ccccc23)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096235
Phase Preclinical
Structure Type MOL
InChI Key PSMGWWLHCDBGMA-UHFFFAOYSA-N
Parent Compound CHEMBL4116627
Active Moiety CHEMBL4116627
2
Targets
9
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.83
ALogP
6
HBA
2
HBD
56.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26Cl3FN6
MW 487.84
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.16

Activity Summary

EC50 9 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.57 6.3025 27.0 8
HepG2
CHEMBL395
 EC50 5.12 5.12 7500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.0 mL.min-1.g-1 Homo sapiens
CL 37.0 mL.min-1.g-1 Mus musculus
T1/2 1.283 hr Homo sapiens
T1/2 0.7833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 27.0 nM 7.57 Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... 28080063
Plasmodium falciparum EC50 = 57.0 nM 7.24 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 28080063
Plasmodium falciparum EC50 = 207.0 nM 6.68 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
Plasmodium falciparum EC50 = 453.0 nM 6.34 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
Plasmodium falciparum EC50 = 637.0 nM 6.2 Antimalarial activity against synchronous culture of Plasmodium falciparum 3D7 r... 28080063
Plasmodium falciparum EC50 = 3120.0 nM 5.51 Antimalarial activity against synchronous culture of Plasmodium falciparum 3D7 r... 28080063
Plasmodium falciparum EC50 = 3340.0 nM 5.48 Antimalarial activity against synchronous culture of Plasmodium falciparum 3D7 r... 28080063
Plasmodium falciparum EC50 = 4000.0 nM 5.4 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
HepG2 EC50 = 7500.0 nM 5.12 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... 28080063

Literature References

PubMed DOI Target Context # Activities
28080063 10.1021/acs.jmedchem.6b01673 Plasmodium falciparum 11
28080063 10.1021/acs.jmedchem.6b01673 Liver 10
28080063 10.1021/acs.jmedchem.6b01673 Unchecked 3
28080063 10.1021/acs.jmedchem.6b01673 No relevant target 2
28080063 10.1021/acs.jmedchem.6b01673 Plasmodium berghei 2
28080063 10.1021/acs.jmedchem.6b01673 Plasma 2
28080063 10.1021/acs.jmedchem.6b01673 HepG2 1

Data from ChEMBL 36 via Core Engine