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Compound Detail

CHEMBL366266

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O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366266
Phase Preclinical
Structure Type MOL
InChI Key KIWODJBCHRADND-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.41
ALogP
6
HBA
2
HBD
81.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5O2
MW 411.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 13 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 8.3 8.176 5.0 5
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.77 7.77 17.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.48 6.48 331.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.11 6.11 770.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.64 5.64 2310.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.55 5.55 2800.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.42 5.42 3850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 5.0 nM 8.3 Inhibitory concentration against recombinant human Protein kinase C beta 2 15380221
Protein kinase C beta type IC50 = 5.0 nM 8.3 Inhibition of PKCbeta 18077363
Protein kinase C beta type IC50 = 5.012 nM 8.3 Inhibition of PKCbeta2 (unknown origin) -
Protein kinase C beta type IC50 = 5.0 nM 8.3 Inhibition of PKCbeta2 (unknown origin) -
Tyrosine-protein kinase JAK3 IC50 = 17.0 nM 7.77 Inhibition of JAK3 (unknown origin) 24461299
Protein kinase C beta type IC50 = 21.0 nM 7.68 Inhibitory concentration against recombinant human Protein kinase C beta 1 15380221
Protein kinase C alpha type IC50 = 331.0 nM 6.48 Inhibitory concentration against recombinant human Protein kinase C alpha 15380221
Protein kinase C alpha type IC50 = 331.0 nM 6.48 Inhibition of PKCalpha 18077363
Tyrosine-protein kinase JAK1 IC50 = 770.0 nM 6.11 Inhibition of JAK1 (unknown origin) 24461299
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2310.0 nM 5.64 Inhibition of TYK2 (unknown origin) 24461299
Protein kinase C epsilon type IC50 = 2807.0 nM 5.55 Inhibitory concentration against recombinant human Protein kinase C epsilon 15380221
Protein kinase C epsilon type IC50 = 2800.0 nM 5.55 Inhibition of PKCepsilon 18077363
Tyrosine-protein kinase JAK2 IC50 = 3850.0 nM 5.42 Inhibition of JAK2 (unknown origin) 24461299

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Aurora kinase A 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase 4 2
23398362 10.1042/bj20121418 Dual specificity mitogen-activated protein kinase kinase 1 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase NLK 2

Data from ChEMBL 36 via Core Engine