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Compound Detail

CHEMBL3108912

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

Basic Information

ChEMBL ID CHEMBL3108912
Phase Preclinical
Structure Type MOL
InChI Key JOJOVBICKPOJFI-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.14
ALogP
4
HBA
2
HBD
86.9
PSA (Ų)
0.76
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 C18H20N4O
MW 308.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

IC50 12 meas. best 8.7
EC50 1 meas. best 6.58

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 8.4 7.91 4.0 5
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.22 7.22 60.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 6.58 6.58 260.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.89 5.885 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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... -
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 = 4.0 nM 8.4 Inhibition of Cryptosporidium parvum CDPK1 using PLARTLSVAGLPGKK-OH as substrate 24494061
Unchecked IC50 = 4.0 nM 8.4 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 4.0 nM 8.4 Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin... -
Unchecked IC50 = 39.0 nM 7.41 Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c... 27780638
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 60.0 nM 7.22 Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in ba... 31749904
Unchecked IC50 = 115.0 nM 6.94 Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c... 27780638
Toxoplasma gondii EC50 = 260.0 nM 6.58 Inhibition of Toxoplasma gondii proliferation 24494061
Proto-oncogene tyrosine-protein kinase Src IC50 = 1300.0 nM 5.89 Inhibition of Src (unknown origin) 24494061
Proto-oncogene tyrosine-protein kinase Src IC50 = 1320.0 nM 5.88 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 4
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
31749904 10.1021/acsmedchemlett.9b00141 Receptor-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine