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Compound Detail

CHEMBL4286841

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CN1CCC(c2nc(-c3ccc(F)c(NS(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286841
Phase Preclinical
Structure Type MOL
InChI Key LIGMPEYLZKWWSR-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
4.41
ALogP
8
HBA
2
HBD
100.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29FN6O2S2
MW 516.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.60

Activity Summary

EC50 6 meas. best 6.96
IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 8.7 8.7 2.0 2
Plasmodium falciparum
CHEMBL364
 EC50 6.96 6.26 110.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.87 5.87 1340.0 1
L929
CHEMBL612267
 EC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.32 mL.min-1.g-1 Mus musculus
CL 6.22 mL.min-1.g-1 Rattus norvegicus
CL 0.49 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 = 2.0 nM 8.7 Inhibition of Plasmodium falciparum protein kinase G 30174152
cGMP-dependent protein kinase IC50 = 2.0 nM 8.7 Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expres... 31566384
Plasmodium falciparum EC50 = 110.0 nM 6.96 Antiplasmodial activity against Plasmodium falciparum 3D7A asexual erythrocytic ... 31566384
Plasmodium falciparum EC50 = 113.0 nM 6.95 Antimalarial activity against Plasmodium falciparum after 48 hrs by microbeta sc... 30174152
Plasmodium falciparum EC50 = 1020.0 nM 5.99 Antiplasmodial activity against Plasmodium falciparum 3D7A erythrocytic stage as... 31566384
Plasmodium falciparum EC50 = 1020.0 nM 5.99 Antiplasmodial activity against Plasmodium falciparum 3D7A asexual erythrocytic ... 31566384
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1340.0 nM 5.87 Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay 31566384
Plasmodium falciparum EC50 = 3900.0 nM 5.41 Antiplasmodial activity against Plasmodium falciparum 3D7A harboring with PKG T6... 31566384
L929 EC50 = 17000.0 nM 4.77 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
30174152 10.1016/j.bmcl.2018.08.028 No relevant target 3
31566384 10.1021/acs.jmedchem.9b01099 No relevant target 3
31566384 10.1021/acs.jmedchem.9b01099 ADMET 3
30174152 10.1016/j.bmcl.2018.08.028 ADMET 2
30174152 10.1016/j.bmcl.2018.08.028 cGMP-dependent protein kinase 1
30174152 10.1016/j.bmcl.2018.08.028 Rho-associated protein kinase 2 1
30174152 10.1016/j.bmcl.2018.08.028 Unchecked 1
30174152 10.1016/j.bmcl.2018.08.028 Serine/threonine-protein kinase Sgk1 1
30174152 10.1016/j.bmcl.2018.08.028 RAC-beta serine/threonine-protein kinase 1
30174152 10.1016/j.bmcl.2018.08.028 Mitogen-activated protein kinase 9 1
30174152 10.1016/j.bmcl.2018.08.028 Mitogen-activated protein kinase 8 1
30174152 10.1016/j.bmcl.2018.08.028 Mitogen-activated protein kinase 1 1
30174152 10.1016/j.bmcl.2018.08.028 Mitogen-activated protein kinase 3 1
30174152 10.1016/j.bmcl.2018.08.028 Plasmodium falciparum 1
30174152 10.1016/j.bmcl.2018.08.028 RAC-alpha serine/threonine-protein kinase 1
30174152 10.1016/j.bmcl.2018.08.028 3-phosphoinositide-dependent protein kinase 1 1
30174152 10.1016/j.bmcl.2018.08.028 Ribosomal protein S6 kinase alpha-3 1
30174152 10.1016/j.bmcl.2018.08.028 Ribosomal protein S6 kinase alpha-1 1
30174152 10.1016/j.bmcl.2018.08.028 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine