Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3108998

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108998
Phase Preclinical
Structure Type MOL
InChI Key RLCOKRNYALYJSA-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.15
ALogP
5
HBA
2
HBD
96.2
PSA (Ų)
0.77
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 C19H22N4O2
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

IC50 11 meas. best 8.7
EC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.7 8.7 2.0 4
Unchecked
CHEMBL612545
 IC50 8.7 8.096 2.0 5
Toxoplasma gondii
CHEMBL612888
 EC50 7.14 7.14 72.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.16 5.16 6900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a... 27780638
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 2.0 nM 8.7 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 2.0 nM 8.7 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 2.0 nM 8.7 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 36.0 nM 7.44 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 72.0 nM 7.14 Inhibition of Toxoplasma gondii proliferation 24494061
Unchecked IC50 = 114.0 nM 6.94 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
Proto-oncogene tyrosine-protein kinase Src IC50 = 6900.0 nM 5.16 Inhibition of Src (unknown origin) 24494061
Proto-oncogene tyrosine-protein kinase Src IC50 = 6930.0 nM 5.16 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
24494061 10.1021/ml400315s Unchecked 2
24494061 10.1021/ml400315s ADMET 1
24494061 10.1021/ml400315s Proto-oncogene tyrosine-protein kinase Src 1
24494061 10.1021/ml400315s Toxoplasma gondii 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