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Compound Detail

CHEMBL47940

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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47940
Phase Preclinical
Structure Type MOL
InChI Key FMETVQKSDIOGPX-UHFFFAOYSA-N
13
Targets
33
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
5.59
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O
MW 370.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.46

Activity Summary

IC50 33 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.7 7.634 2.0 5
Unchecked
CHEMBL612545
 IC50 7.8 6.9833 16.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.16 6.705 70.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.9 6.9 126.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.75 6.125 177.0 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.51 6.51 310.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.38 6.38 420.0 1
Jurkat
CHEMBL397
 IC50 6.1 5.96 800.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.8 5.65 1570.0 3
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.7 5.48 1980.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.6 5.115 2511.9 8
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.29 5.29 5180.0 1
Apical membrane antigen 1
CHEMBL3559647
 IC50 4.68 4.68 21000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 34.3 ng.hr.mL-1 Mus musculus
Cmax 28.0 nM Mus musculus
T1/2 7.7 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 2.0 nM 8.7 Inhibition of p56 Lck tyrosine kinase (catalytic domain) 11012022
Tyrosine-protein kinase Lck IC50 = 2.0 nM 8.7 Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP 11012021
Tyrosine-protein kinase Lck IC50 = 16.0 nM 7.8 Inhibition of p56 Lck tyrosine kinase at 1 mM ATP 11012021
Unchecked IC50 = 16.0 nM 7.8 Inhibition of p56 Lck tyrosine kinase, in presence of 1 mM ATP 11012022
Unchecked IC50 = 66.0 nM 7.18 Inhibition of B lymphoid tyrosine kinase (Blk) 11012022
Proto-oncogene tyrosine-protein kinase Src IC50 = 70.0 nM 7.16 Inhibition of src at 5 mM ATP 11012021
Tyrosine-protein kinase Lck IC50 = 100.0 nM 7.0 Inhibition of human p56 Lck tyrosine kinase (lck64-509) 12039590
Tyrosine-protein kinase Fyn IC50 = 126.0 nM 6.9 Inhibition of Fyn protein kinase 11012022
Epidermal growth factor receptor IC50 = 177.0 nM 6.75 Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed... 31368705
Tyrosine-protein kinase BTK IC50 = 310.0 nM 6.51 Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) e... 31368705
Tyrosine-protein kinase Lyn IC50 = 420.0 nM 6.38 Inhibition of Protein tyrosine kinase Lyn 11012022
Proto-oncogene tyrosine-protein kinase Src IC50 = 560.0 nM 6.25 Inhibition of Src protein tyrosine kinase 12039590
Jurkat IC50 = 800.0 nM 6.1 Inhibition of PMA stimulated IL-2 production in Jurkat cells 11012021
Tyrosine-protein kinase Lck IC50 = 1070.0 nM 5.97 Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP 11012021
Unchecked IC50 = 1070.0 nM 5.97 Inhibition of p56 Lck tyrosine kinase (catalytic domain), in presence of 1 mM AT... 11012022
Jurkat IC50 = 1500.0 nM 5.82 Inhibition of anti-CD3 stimulated IL-2 production by Jurkat cells 11012021
Vascular endothelial growth factor receptor 2 IC50 = 1570.0 nM 5.8 Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP 11012021
Vascular endothelial growth factor receptor 2 IC50 = 1570.0 nM 5.8 Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR... 11012022
Angiopoietin-1 receptor IC50 = 1980.0 nM 5.7 Inhibition of tie-2 at 5 uM ATP 11012021
Angiopoietin-1 receptor IC50 = 1980.0 nM 5.7 Inhibitory activity against tie-2 at a concentration of 5 uM ATP. 11012022

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
12039590 10.1016/s0960-894x(02)00195-6 Mus musculus 6
11012022 10.1016/s0960-894x(00)00442-x Unchecked 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 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 Tyrosine-protein kinase HCK 4
11012021 10.1016/s0960-894x(00)00441-8 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Insulin receptor 4
- 10.1039/C4MD00090K No relevant target 3
11012022 10.1016/s0960-894x(00)00442-x Mus musculus 3
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2

Data from ChEMBL 36 via Core Engine