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Compound Detail

CHEMBL4572065

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Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572065
Phase Preclinical
Structure Type MOL
InChI Key XQLHPFMGKSLXAG-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.41
ALogP
8
HBA
2
HBD
88.5
PSA (Ų)
0.48
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 C22H20FN7S
MW 433.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

EC50 6 meas. best 6.82
IC50 2 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 7.93 7.93 11.7 1
Plasmodium falciparum
CHEMBL364
 EC50 6.82 6.46 150.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.22 6.22 600.0 1
L929
CHEMBL612267
 EC50 5.27 5.27 5400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.02 mL.min-1.g-1 Mus musculus
CL 0.68 mL.min-1.g-1 Rattus norvegicus
CL 0.82 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase IC50 = 11.7 nM 7.93 Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expres... 31566384
Plasmodium falciparum EC50 = 150.0 nM 6.82 Antiplasmodial activity against Plasmodium falciparum 3D7A erythrocytic stage as... 31566384
Plasmodium falciparum EC50 = 280.0 nM 6.55 Antiplasmodial activity against Plasmodium falciparum 3D7A asexual erythrocytic ... 31566384
Plasmodium falciparum EC50 = 440.0 nM 6.36 Antiplasmodial activity against Plasmodium falciparum 3D7A asexual erythrocytic ... 31566384
Plasmodium falciparum EC50 = 440.0 nM 6.36 Antiplasmodial activity against Plasmodium falciparum 3D7A harboring with PKG T6... 31566384
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 600.0 nM 6.22 Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay 31566384
Plasmodium falciparum EC50 = 620.0 nM 6.21 Antiplasmodial activity against Plasmodium falciparum 3D7A harboring with PKG T6... 31566384
L929 EC50 = 5400.0 nM 5.27 Cytotoxicity against mouse L929 cells assessed as reduction in viability by dual... 31566384

Literature References

PubMed DOI Target Context # Activities
31566384 10.1021/acs.jmedchem.9b01099 Plasmodium falciparum 8
31566384 10.1021/acs.jmedchem.9b01099 No relevant target 3
31566384 10.1021/acs.jmedchem.9b01099 ADMET 3
31566384 10.1021/acs.jmedchem.9b01099 cGMP-dependent protein kinase 1
31566384 10.1021/acs.jmedchem.9b01099 L929 1
31566384 10.1021/acs.jmedchem.9b01099 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine