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

CHEMBL573578

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
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573578
Phase Preclinical
Structure Type MOL
InChI Key GDQXJQSQYMMKRA-UHFFFAOYSA-N
21
Targets
46
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.91
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.60
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 C20H21N5
MW 331.42
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.81

Activity Summary

IC50 44 meas. best 8.49
EC50 1 meas. best 5.88
Ki 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.49 6.8377 3.2 13
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.3 6.42 5.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 8.1 8.1 8.0 1
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.51 7.51 31.0 4
Cryptosporidium parvum
CHEMBL612855
 IC50 7.0 7.0 100.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.0 7.0 100.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.92 5.544 120.0 5
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 6.89 6.89 130.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.85 6.725 140.0 2
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 6.6 6.295 250.0 2
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 IC50 6.34 6.34 460.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 6.3 6.3 500.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 6.29 6.29 510.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
 IC50 6.21 6.21 616.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 6.21 6.21 620.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
 IC50 6.11 6.11 786.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.0 6.0 1000.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 5.88 5.88 1310.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.66 5.66 2200.0 3
Unchecked
CHEMBL612545
 Ki 5.32 5.32 4800.0 1
CAPAN-1
CHEMBL614536
 IC50 4.64 4.64 23000.0 1
HL-60
CHEMBL383
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.2 nM 8.49 Inhibition of c-Fyn T339G mutant 16408016
Unchecked IC50 = 4.3 nM 8.37 Inhibition of v-Src kinase I338G mutant 16408016
Cyclin-dependent kinase 2 IC50 = 5.0 nM 8.3 Inhibition of CDK2 F80G mutant 16408016
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 8.0 nM 8.1 Inhibition of CAMK2 F89G mutant 16408016
Unchecked IC50 = 31.0 nM 7.51 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 31.0 nM 7.51 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Calmodulin-domain protein kinase 1 IC50 = 31.0 nM 7.51 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 31.0 nM 7.51 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 31.0 nM 7.51 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 31.0 nM 7.51 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Cyclin-dependent kinase 12 IC50 = 100.0 nM 7.0 Inhibition of CDK12 (unknown origin) 35868123
Cryptosporidium parvum IC50 = 100.0 nM 7.0 AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM) -
Tyrosine-protein kinase ABL1 IC50 = 120.0 nM 6.92 Inhibition of c-Abl T315A mutant 16408016
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 130.0 nM 6.89 Inhibition of RIP2 in the presence of 100uM ATP 17850214
Unchecked IC50 = 140.0 nM 6.85 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 140.0 nM 6.85 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 140.0 nM 6.85 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Mitogen-activated protein kinase 8 IC50 = 140.0 nM 6.85 Inhibition of JNK-M108G in the presence of 20uM ATP 17850214
Unchecked IC50 = 144.0 nM 6.84 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 144.0 nM 6.84 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Insulin receptor 4
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 8 4
18622389 10.1038/nchembio.100 Saccharomyces cerevisiae 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
17850214 10.1042/bj20070797 Unchecked 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
16408016 10.1038/nchembio0805-130 Unchecked 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
17850214 10.1042/bj20070797 Proto-oncogene tyrosine-protein kinase LCK 3
32835918 10.1016/j.ejmech.2020.112638 Serine/threonine-protein kinase D2 3
17850214 10.1042/bj20070797 cAMP-dependent protein kinase catalytic subunit alpha 3
17850214 10.1042/bj20070797 Receptor-interacting serine/threonine-protein kinase 2 3
17850214 10.1042/bj20070797 Serine/threonine-protein kinase D1 3
17850214 10.1042/bj20070797 Tyrosine-protein kinase CSK 3
17850214 10.1042/bj20070797 Proto-oncogene tyrosine-protein kinase Src 3
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 12 2

Data from ChEMBL 36 via Core Engine