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Compound Detail

CHEMBL4461850

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Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461850
Phase Preclinical
Structure Type MOL
InChI Key XWMBNHQWCOHJQH-UHFFFAOYSA-N
7
Targets
12
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
4.33
ALogP
8
HBA
2
HBD
66.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29FN6S2
MW 484.67
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.59

Activity Summary

Kd 9 meas. best 7.22
EC50 2 meas. best 5.39
IC50 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 7.9 7.9 12.6 1
Calcium-dependent protein kinase 4
CHEMBL2169725
 Kd 7.22 7.22 60.0 2
Casein kinase I
CHEMBL4523391
 Kd 5.82 5.82 1500.0 1
Calcium-dependent protein kinase 1
CHEMBL1908387
 Kd 5.68 5.68 2100.0 2
Plasmodium falciparum
CHEMBL364
 EC50 5.39 5.39 4030.0 1
Unchecked
CHEMBL612545
 Kd 5.28 5.09 5300.0 4
L929
CHEMBL612267
 EC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase IC50 = 12.6 nM 7.9 Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expres... 31566384
Calcium-dependent protein kinase 4 Kd = 60.0 nM 7.22 Binding affinity to CDPK4 in Plasmodium falciparum 3D7 blood stage extract incub... 31566384
Calcium-dependent protein kinase 4 Kd = 60.0 nM 7.22 Binding affinity to CDPK4 in Plasmodium falciparum 3D7 blood stage extract incub... 31566384
Casein kinase I Kd = 1500.0 nM 5.82 Binding affinity to CK1 in Plasmodium falciparum 3D7 blood stage extract incubat... 31566384
Calcium-dependent protein kinase 1 Kd = 2100.0 nM 5.68 Binding affinity to CDPK1 in Plasmodium falciparum 3D7 blood stage extract incub... 31566384
Calcium-dependent protein kinase 1 Kd = 2100.0 nM 5.68 Binding affinity to CDPK1 in Plasmodium falciparum 3D7 blood stage extract incub... 31566384
Plasmodium falciparum EC50 = 4030.0 nM 5.39 Antiplasmodial activity against Plasmodium falciparum 3D7A erythrocytic stage as... 31566384
Unchecked Kd = 5300.0 nM 5.28 Binding affinity to GSK3 in Plasmodium falciparum 3D7 blood stage extract incuba... 31566384
Unchecked Kd = 5300.0 nM 5.28 Binding affinity to GSK3 in Plasmodium falciparum 3D7 blood stage extract incuba... 31566384
Unchecked Kd = 12600.0 nM 4.9 Binding affinity to zinc finger (CCCH type) protein in Plasmodium falciparum 3D7... 31566384
Unchecked Kd = 12600.0 nM 4.9 Binding affinity to zinc finger (CCCH type) protein in Plasmodium falciparum 3D7... 31566384
L929 EC50 = 15100.0 nM 4.82 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 Unchecked 6
31566384 10.1021/acs.jmedchem.9b01099 No relevant target 3
31566384 10.1021/acs.jmedchem.9b01099 Calcium-dependent protein kinase 4 2
31566384 10.1021/acs.jmedchem.9b01099 Calcium-dependent protein kinase 1 2
31566384 10.1021/acs.jmedchem.9b01099 Plasmodium falciparum 1
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 Casein kinase I 1

Data from ChEMBL 36 via Core Engine