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Compound Detail

CHEMBL1782168

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O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782168
Phase Preclinical
Structure Type MOL
InChI Key WOUDPYBESPZALS-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
2.72
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.64
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 C15H11N3O
MW 249.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.20

Activity Summary

IC50 10 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.66 6.66 220.0 1
CDK9/Cyclin T
CHEMBL5291961
 IC50 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.09 5.9533 810.0 3
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.68 5.68 2100.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.68 5.68 2100.0 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.52 5.52 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 220.0 nM 6.66 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed... 20621478
CDK9/Cyclin T IC50 = 220.0 nM 6.66 Inhibition of CDK9/Cyclin T (unknown origin) 33901899
Unchecked IC50 = 810.0 nM 6.09 Inhibition of porcine brain GSK3 assessed as incorporation of [gamma-33P]-ATP in... 20621478
Unchecked IC50 = 810.0 nM 6.09 Inhibition of rabbit muscle GSK3beta in presence of gamma32P-ATP 33901899
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of M-phase starfish oocytes CDK1/cyclin B assessed as incorporation o... 20621478
Cyclin-dependent kinase 2/cyclin A IC50 = 2100.0 nM 5.68 Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamm... 20621478
Cyclin-dependent kinase 1/cyclin B IC50 = 2100.0 nM 5.68 Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin... 33901899
Cyclin-dependent kinase 2/cyclin A IC50 = 2100.0 nM 5.68 Inhibition of CDK2/Cyclin A (unknown origin) 33901899
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3000.0 nM 5.52 Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P... 20621478
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3000.0 nM 5.52 Inhibition of CDK5/p25 (unknown origin) 33901899

Literature References

PubMed DOI Target Context # Activities
20621478 10.1016/j.bmcl.2010.06.024 Unchecked 2
20621478 10.1016/j.bmcl.2010.06.024 Cyclin-dependent kinase 2/cyclin A 1
20621478 10.1016/j.bmcl.2010.06.024 Cyclin-dependent kinase 5/CDK5 activator 1 1
20621478 10.1016/j.bmcl.2010.06.024 CDK9/cyclin T1 1
20621478 10.1016/j.bmcl.2010.06.024 Casein kinase I isoform alpha 1
20621478 10.1016/j.bmcl.2010.06.024 Dual specificity protein kinase CLK1 1
20621478 10.1016/j.bmcl.2010.06.024 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
20621478 10.1016/j.bmcl.2010.06.024 Glycogen synthase kinase 3 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 1/cyclin B 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 2/cyclin A 1
33901899 10.1016/j.ejmech.2021.113445 Unchecked 1
33901899 10.1016/j.ejmech.2021.113445 Casein kinase I 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 5/CDK5 activator 1 1
33901899 10.1016/j.ejmech.2021.113445 CDK9/Cyclin T 1
33901899 10.1016/j.ejmech.2021.113445 Dual specificity protein kinase CLK1 1
33901899 10.1016/j.ejmech.2021.113445 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine