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Compound Detail

CHEMBL411704

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COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411704
Phase Preclinical
Structure Type MOL
InChI Key IWXIAMLCFOOOMV-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
1.51
ALogP
8
HBA
2
HBD
117.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N7O
MW 307.32
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 7.56 5.0 3
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.58 7.58 26.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.1 7.1 80.0 1
KMS-11
CHEMBL4296454
 IC50 7.1 7.1 80.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 7.1 7.1 80.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.05 7.05 90.0 1
SH-SY5Y
CHEMBL614910
 IC50 6.62 6.62 240.0 1
GBM
CHEMBL614570
 IC50 6.48 6.48 330.0 1
LS174T
CHEMBL614097
 IC50 6.06 6.06 880.0 1
HEK293
CHEMBL614818
 IC50 5.72 5.72 1920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of pig CK1delta/CK1epsilon 18232649
CDK9/cyclin T1 IC50 = 26.0 nM 7.58 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells 18232649
Unchecked IC50 = 60.0 nM 7.22 Inhibition of starfish oocyte CDK1/cyclin B 18232649
Unchecked IC50 = 70.0 nM 7.16 Inhibition of pig GSK-3-alpha/GSK-3beta 18232649
Cyclin-dependent kinase 2/cyclin A IC50 = 80.0 nM 7.1 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 80.0 nM 7.1 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
KMS-11 IC50 = 80.0 nM 7.1 Survival of human KMS11 cells after 48 hrs by neutral red reduction assay 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 90.0 nM 7.05 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
SH-SY5Y IC50 = 240.0 nM 6.62 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
GBM IC50 = 330.0 nM 6.48 Survival of human GBM cells after 48 hrs by neutral red reduction assay 18232649
LS174T IC50 = 880.0 nM 6.06 Survival of human LS174T cells after 48 hrs by MTS reduction assay 18232649
HEK293 IC50 = 1920.0 nM 5.72 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 18232649

Literature References

PubMed DOI Target Context # Activities
18232649 10.1021/jm700940h Unchecked 3
18232649 10.1021/jm700940h Cyclin-dependent kinase 2/cyclin A 1
18232649 10.1021/jm700940h Cyclin-dependent kinase 5/CDK5 activator 1 1
18232649 10.1021/jm700940h CDK9/cyclin T1 1
18232649 10.1021/jm700940h Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
18232649 10.1021/jm700940h SH-SY5Y 1
18232649 10.1021/jm700940h HEK293 1
18232649 10.1021/jm700940h GBM 1
18232649 10.1021/jm700940h KMS-11 1
18232649 10.1021/jm700940h LS174T 1

Data from ChEMBL 36 via Core Engine