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Compound Detail

CHEMBL264406

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CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264406
Phase Preclinical
Structure Type MOL
InChI Key XSHQBIXMLULFEV-UHFFFAOYSA-N
19
Targets
39
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.98
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5
MW 317.40
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.74

Activity Summary

IC50 35 meas. best 8.82
EC50 3 meas. best 6.16
Ki 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.82 6.9433 1.5 9
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.15 7.185 7.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.82 6.285 15.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.68 7.68 21.0 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 7.01 7.01 97.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
 IC50 6.98 6.98 104.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 6.92 6.92 120.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
 IC50 6.88 6.88 133.0 1
Casein kinase I isoform delta
CHEMBL2828
 IC50 6.82 6.82 150.0 1
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 6.81 5.8367 155.0 3
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.57 6.39 270.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 6.47 6.47 340.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.22 6.22 600.0 2
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 IC50 6.18 6.18 660.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 6.16 6.16 700.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.89 5.89 1300.0 3
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 5.8 5.7933 1600.0 3
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.71 5.71 1970.0 1
Cryptosporidium parvum
CHEMBL612855
 EC50 5.59 5.49 2560.0 2
Unchecked
CHEMBL612545
 Ki 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.5 nM 8.82 Inhibition of v-Src mutant 18077363
Unchecked IC50 = 1.5 nM 8.82 Inhibition of v-Src kinase I338G mutant 16408016
Unchecked IC50 = 2.13 nM 8.67 Inhibition of Toxoplasma gondii RH full length CDPK1 expressed in Escherichia co... 23470217
Unchecked IC50 = 6.5 nM 8.19 Inhibition of c-Fyn T339G mutant 16408016
Tyrosine-protein kinase ABL1 IC50 = 7.0 nM 8.15 Inhibition of c-Abl T315A mutant 16408016
Cyclin-dependent kinase 2 IC50 = 15.0 nM 7.82 Inhibition of CDK2 F80G mutant 16408016
Protein kinase C epsilon type IC50 = 21.0 nM 7.68 Inhibition of human PKCepsilon type M486A mutant 17875639
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 97.0 nM 7.01 Inhibition of CAMK2 F89G mutant 16408016
Serine/threonine-protein kinase D3 IC50 = 104.0 nM 6.98 Inhibition of PKD3 (unknown origin) 36538005
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 120.0 nM 6.92 Inhibition of RIP2 in the presence of 100uM ATP 17850214
Serine/threonine-protein kinase D2 IC50 = 133.0 nM 6.88 Inhibition of PKD2 (unknown origin) 36538005
Casein kinase I isoform delta IC50 = 150.0 nM 6.82 Inhibition of CK1delta in the presence of 20uM ATP 17850214
Serine/threonine-protein kinase D1 IC50 = 155.0 nM 6.81 Inhibition of PKD1 (unknown origin) 36538005
Mitogen-activated protein kinase 8 IC50 = 270.0 nM 6.57 Inhibition of JNK-M108A in the presence of 20uM ATP 17850214
Proto-oncogene tyrosine-protein kinase Src IC50 = 340.0 nM 6.47 Inhibition of Src in the presence of 50uM ATP 17850214
Tyrosine-protein kinase Fyn IC50 = 600.0 nM 6.22 Inhibition of Fyn 18077363
Tyrosine-protein kinase Fyn IC50 = 600.0 nM 6.22 Inhibition of wild type c-Fyn 16408016
Tyrosine-protein kinase ABL1 IC50 = 600.0 nM 6.22 Inhibition of wild type c-Abl 16408016
Mitogen-activated protein kinase 8 IC50 = 620.0 nM 6.21 Inhibition of JNK-M108G in the presence of 20uM ATP 17850214
Proto-oncogene tyrosine-protein kinase LCK IC50 = 660.0 nM 6.18 Inhibition of Lck in the presence of 50uM ATP 17850214

Literature References

PubMed DOI Target Context # Activities
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 8 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
17850214 10.1042/bj20070797 Unchecked 4
16408016 10.1038/nchembio0805-130 Unchecked 4
17850214 10.1042/bj20070797 Proto-oncogene tyrosine-protein kinase Src 3
17850214 10.1042/bj20070797 Serine/threonine-protein kinase D1 3
17850214 10.1042/bj20070797 Casein kinase I isoform delta 3
17850214 10.1042/bj20070797 Receptor-interacting serine/threonine-protein kinase 2 3
17850214 10.1042/bj20070797 Tyrosine-protein kinase CSK 3
17850214 10.1042/bj20070797 Proto-oncogene tyrosine-protein kinase LCK 3
17850214 10.1042/bj20070797 Protein kinase C alpha type 2
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-3 2
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 6 2
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 5 2
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 4 2
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 12 2
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 13 2
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 11 2
17850214 10.1042/bj20070797 Protein kinase C zeta type 2
17875639 10.1074/jbc.m707233200 Protein kinase C epsilon type 2

Data from ChEMBL 36 via Core Engine