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Compound Detail

CHEMBL3770409

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CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)cnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770409
Phase Preclinical
Structure Type MOL
InChI Key IYNLAGHSNARNHP-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.76
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2
MW 339.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 9.0
EC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 7.74 1.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.7 8.25 2.0 4
Toxoplasma gondii
CHEMBL612888
 EC50 6.14 6.14 720.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 5.0 nM 8.3 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 8.0 nM 8.1 Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-... 26693272
Calmodulin-domain protein kinase 1 IC50 = 8.0 nM 8.1 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 8.0 nM 8.1 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 44.0 nM 7.36 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Unchecked IC50 = 496.0 nM 6.3 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 720.0 nM 6.14 Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse... 26693272
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 18800.0 nM 4.73 Inhibition of human ERG 27780638

Literature References

PubMed DOI Target Context # Activities
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 4
27780638 10.1016/j.bmcl.2016.10.014 Plasmodium falciparum 3
27780638 10.1016/j.bmcl.2016.10.014 NON-PROTEIN TARGET 2
26693272 10.1021/acsmedchemlett.5b00319 Calmodulin-domain protein kinase 1 1
26693272 10.1021/acsmedchemlett.5b00319 Proto-oncogene tyrosine-protein kinase Src 1
26693272 10.1021/acsmedchemlett.5b00319 ADMET 1
26693272 10.1021/acsmedchemlett.5b00319 Toxoplasma gondii 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 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine