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Compound Detail

CHEMBL4070931

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CN1CCC(Nc2nc(Nc3ccc(Cl)c(F)c3)nc3ccccc23)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070931
Phase Preclinical
Structure Type MOL
InChI Key FCTDFZZTDNSSJH-UHFFFAOYSA-N
Parent Compound CHEMBL4117897
Active Moiety CHEMBL4117897
2
Targets
6
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

385.9
MW (Da)
4.67
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23Cl3FN5
MW 458.80
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.93

Activity Summary

EC50 6 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.55 6.65 28.0 5
HepG2
CHEMBL395
 EC50 5.29 5.29 5100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 9.0 mL.min-1.g-1 Mus musculus
T1/2 3.017 hr Homo sapiens
T1/2 3.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 28.0 nM 7.55 Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... 28080063
Plasmodium falciparum EC50 = 61.0 nM 7.21 Antimalarial activity against chloroquine and mefloquine resistant Plasmodium fa... 28080063
Plasmodium falciparum EC50 = 220.0 nM 6.66 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
Plasmodium falciparum EC50 = 554.0 nM 6.26 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
Plasmodium falciparum EC50 = 2700.0 nM 5.57 Antimalarial activity against Plasmodium falciparum NF54 harboring pfs16-LUC-GFP... 28080063
HepG2 EC50 = 5100.0 nM 5.29 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 10
28080063 10.1021/acs.jmedchem.6b01673 Plasmodium falciparum 7
28080063 10.1021/acs.jmedchem.6b01673 Unchecked 3
28080063 10.1021/acs.jmedchem.6b01673 No relevant target 2
28080063 10.1021/acs.jmedchem.6b01673 Plasma 2
28080063 10.1021/acs.jmedchem.6b01673 HepG2 1

Data from ChEMBL 36 via Core Engine