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Compound Detail

CHEMBL4069899

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

Basic Information

ChEMBL ID CHEMBL4069899
Phase Preclinical
Structure Type MOL
InChI Key YJZGDUVBQJHXAD-UHFFFAOYSA-N
Parent Compound CHEMBL4117704
Active Moiety CHEMBL4117704
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 -2.18

Activity Summary

EC50 9 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.58 6.4088 26.0 8
HepG2
CHEMBL395
 EC50 5.21 5.21 6100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.g-1 Homo sapiens
CL 57.0 mL.min-1.g-1 Mus musculus
T1/2 4.25 hr Homo sapiens
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 26.0 nM 7.58 Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... 28080063
Plasmodium falciparum EC50 = 49.0 nM 7.31 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 28080063
Plasmodium falciparum EC50 = 179.0 nM 6.75 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
Plasmodium falciparum EC50 = 323.0 nM 6.49 Antimalarial activity against synchronous culture of Plasmodium falciparum 3D7 r... 28080063
Plasmodium falciparum EC50 = 326.0 nM 6.49 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
Plasmodium falciparum EC50 = 2500.0 nM 5.6 Antimalarial activity against synchronous culture of Plasmodium falciparum 3D7 r... 28080063
Plasmodium falciparum EC50 = 2960.0 nM 5.53 Antimalarial activity against synchronous culture of Plasmodium falciparum 3D7 r... 28080063
Plasmodium falciparum EC50 = 3000.0 nM 5.52 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
HepG2 EC50 = 6100.0 nM 5.21 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 Liver 12
28080063 10.1021/acs.jmedchem.6b01673 Plasmodium falciparum 11
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