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Compound Detail

CHEMBL481333

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NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481333
Phase Preclinical
Structure Type MOL
InChI Key SMPPSGXPGZSJCP-FLIBITNWSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
0.46
ALogP
4
HBA
4
HBD
112.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N5O2
MW 295.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.83

Activity Summary

IC50 9 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 7.19 7.19 64.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.75 6.75 177.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.62 6.62 237.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.1 6.1 800.0 1
Jurkat
CHEMBL397
 IC50 5.46 5.46 3500.0 1
THP-1
CHEMBL614245
 IC50 5.46 5.2133 3500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 8.0 nM 8.1 Inhibition of Chk2 (unknown origin) 33901899
Unchecked IC50 = 64.0 nM 7.19 Inhibition of rabbit muscle GSK3beta in presence of gamma32P-ATP 33901899
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 177.0 nM 6.75 Inhibition of CDK5/p25 (unknown origin) 33901899
Serine/threonine-protein kinase Chk1 IC50 = 237.0 nM 6.62 Inhibition of Chk1 (unknown origin) 33901899
Cyclin-dependent kinase 1/cyclin B IC50 = 800.0 nM 6.1 Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin... 33901899
THP-1 IC50 = 3500.0 nM 5.46 Antiinflammatory activity in human THP-1 cells assessed as inhibition of LPS-sti... 33901899
Jurkat IC50 = 3500.0 nM 5.46 Antiinflammatory activity in PMA induced human Jurkat cells assessed as inhibiti... 36496202
THP-1 IC50 = 8200.0 nM 5.09 Antiinflammatory activity in human THP-1 cells assessed as inhibition of LPS-sti... 33901899
THP-1 IC50 = 8200.0 nM 5.09 Antiinflammatory activity in LPS induced human THP-1 cells assessed as inhibitio... 36496202

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 3
33901899 10.1016/j.ejmech.2021.113445 Unchecked 2
33901899 10.1016/j.ejmech.2021.113445 THP-1 2
- 10.6019/CHEMBL5303304 HEK-293T 2
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 1/cyclin B 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 5/CDK5 activator 1 1
33901899 10.1016/j.ejmech.2021.113445 Serine/threonine-protein kinase Chk1 1
33901899 10.1016/j.ejmech.2021.113445 Serine/threonine-protein kinase Chk2 1
36496202 10.1016/j.bmcl.2022.129102 Jurkat 1
36496202 10.1016/j.bmcl.2022.129102 THP-1 1

Data from ChEMBL 36 via Core Engine