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

CHEMBL410456

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
NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410456
Phase Preclinical
Structure Type MOL
InChI Key DPDZHVCKYBCJHW-UHFFFAOYSA-N
10
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.68
ALogP
5
HBA
2
HBD
103.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N4O3
MW 398.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 19 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 7.06 6.765 88.0 2
Casein kinase I isoform delta
CHEMBL2828
 IC50 6.8 6.6525 157.0 4
Casein kinase II subunit alpha
CHEMBL1075255
 IC50 6.7 6.7 200.0 1
Casein kinase I
CHEMBL2111458
 IC50 6.52 6.52 300.0 1
Casein kinase I isoform alpha
CHEMBL2793
 IC50 6.52 6.505 300.0 2
Casein kinase I isoform delta
CHEMBL4484
 IC50 6.52 6.485 300.0 2
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 6.3 6.3 500.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.38 5.115 4154.0 4
Serine/threonine-protein kinase D1
CHEMBL3863
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform epsilon IC50 = 88.0 nM 7.06 LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for t... -
Casein kinase I isoform delta IC50 = 157.0 nM 6.8 LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for t... -
Casein kinase I isoform delta IC50 = 171.0 nM 6.77 Inhibition of human CK1D using KRRRAL[pS]VASLPGL as substrate by [gamma-33P]-ATP... 30384048
Casein kinase II subunit alpha IC50 = 200.0 nM 6.7 Inhibition of Schizosaccharomyces pombe CK1 18077363
Casein kinase I IC50 = 300.0 nM 6.52 Inhibition of human CK1 in presence of [gamma33P]-ATP 31400711
Casein kinase I isoform alpha IC50 = 300.0 nM 6.52 Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintill... 22944772
Casein kinase I isoform delta IC50 = 300.0 nM 6.52 Inhibition of GST-fused rat CK1delta expressed in Escherichia coli using phospho... 19591487
Casein kinase I isoform delta IC50 = 300.0 nM 6.52 Inhibition of CK1delta in the presence of 100uM ATP 17850214
Unchecked IC50 = 300.0 nM 6.52 Inhibition of CK1 18799313
Casein kinase I isoform delta IC50 = 300.0 nM 6.52 Inhibition of CK1delta 18077363
Casein kinase I isoform alpha IC50 = 321.0 nM 6.49 Identification of CSNK1A1 Inhibitors: In order to identify inhibitors of CSNK1A1... -
Casein kinase I isoform epsilon IC50 = 338.0 nM 6.47 Inhibition of human CK1E using KRRRAL[pS]VASLPGL as substrate by [gamma-33P]-ATP... 30384048
Casein kinase I isoform delta IC50 = 353.3 nM 6.45 Inhibition of rat CK1delta in presence of 20 uM ATP 24007918
TGF-beta receptor type-1 IC50 = 500.0 nM 6.3 Inhibition of ALK5 18077363
Mitogen-activated protein kinase 14 IC50 = 4154.0 nM 5.38 Inhibition of human p38alpha MAPK in presence of 50 uM ATP 24007918
Mitogen-activated protein kinase 14 IC50 = 5800.0 nM 5.24 Inhibition of p38-alpha MAPK in the presence of 50uM ATP 17850214
Serine/threonine-protein kinase D1 IC50 = 9100.0 nM 5.04 Inhibition of PKD1 in the presence of 50uM ATP 17850214
Mitogen-activated protein kinase 14 IC50 = 12000.0 nM 4.92 Inhibition of p38alpha 18077363
Mitogen-activated protein kinase 14 IC50 = 12000.0 nM 4.92 Inhibition of GST-fused human p38alpha expressed in Escherichia coli 19591487

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
24007918 10.1016/j.bmcl.2013.08.046 A-375 17
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 Fibroblast 7
24007918 10.1016/j.bmcl.2013.08.046 Casein kinase I/MDM2 5
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
24007918 10.1016/j.bmcl.2013.08.046 Unchecked 3
17850214 10.1042/bj20070797 Unchecked 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2

Data from ChEMBL 36 via Core Engine