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Compound Detail

CHEMBL3973192

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CCOc1ccc2cc(-c3nn(C4CCOC4)c(N)c3C(N)=O)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973192
Phase Preclinical
Structure Type MOL
InChI Key YNCBHKFEHYLGFT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.14
ALogP
7
HBA
2
HBD
118.3
PSA (Ų)
0.71
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 C19H21N5O3
MW 367.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.535 3.0 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.22 8.09 6.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 5.0 nM 8.3 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Calmodulin-domain protein kinase 1 IC50 = 9.0 nM 8.05 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 10.0 nM 8.0 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 103.0 nM 6.99 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Unchecked IC50 = 468.0 nM 6.33 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
Proto-oncogene tyrosine-protein kinase Src IC50 = 10000.0 nM 5.0 Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase ... 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 Calmodulin-domain protein kinase 1 1
27780638 10.1016/j.bmcl.2016.10.014 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine