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Compound Detail

CHEMBL3108997

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CC(C)(C)n1nc(-c2ccc3cc(O)ccc3c2)c(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108997
Phase Preclinical
Structure Type MOL
InChI Key UDDXHPWOKOGREN-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.85
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O2
MW 324.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.15 8.15 7.0 4
Unchecked
CHEMBL612545
 IC50 7.77 7.534 17.0 5
cGMP-dependent protein kinase
CHEMBL2169724
 IC50 5.6 5.6 2520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 7.0 nM 8.15 Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Calmodulin-domain protein kinase 1 IC50 = 7.0 nM 8.15 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 7.0 nM 8.15 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 7.0 nM 8.15 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 17.0 nM 7.77 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Unchecked IC50 = 17.0 nM 7.77 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 17.0 nM 7.77 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 31.0 nM 7.51 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Unchecked IC50 = 142.0 nM 6.85 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
cGMP-dependent protein kinase IC50 = 2520.0 nM 5.6 Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depl... 27780638

Literature References

PubMed DOI Target Context # Activities
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 3
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium falciparum 3
27780638 10.1016/j.bmcl.2016.10.014 NON-PROTEIN TARGET 2
24494061 10.1021/ml400315s Unchecked 1
24494061 10.1021/ml400315s Calmodulin-domain protein kinase 1 1
27780638 10.1016/j.bmcl.2016.10.014 Calmodulin-domain protein kinase 1 1
27780638 10.1016/j.bmcl.2016.10.014 Proto-oncogene tyrosine-protein kinase Src 1
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium yoelii 1
27780638 10.1016/j.bmcl.2016.10.014 cGMP-dependent protein kinase 1
27780638 10.1016/j.bmcl.2016.10.014 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine