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Compound Detail

CHEMBL3108986

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CC(C)n1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108986
Phase Preclinical
Structure Type MOL
InChI Key ORFIZKPIZQRDII-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
2.97
ALogP
4
HBA
2
HBD
86.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O
MW 294.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.22 8.22 6.0 4
Unchecked
CHEMBL612545
 IC50 8.15 7.576 7.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 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... -
Unchecked IC50 = 7.0 nM 8.15 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Unchecked IC50 = 7.0 nM 8.15 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 7.0 nM 8.15 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 94.0 nM 7.03 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Unchecked IC50 = 401.0 nM 6.4 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638

Literature References

PubMed DOI Target Context # Activities
27780638 10.1016/j.bmcl.2016.10.014 Unchecked 3
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

Data from ChEMBL 36 via Core Engine