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Compound Detail

CHEMBL402443

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COc1ccnc2[nH]cc(-c3ccncn3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402443
Phase Preclinical
Structure Type MOL
InChI Key DTOLBYZPXCACLH-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

226.2
MW (Da)
2.03
ALogP
4
HBA
1
HBD
63.7
PSA (Ų)
0.73
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 C12H10N4O
MW 226.24
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.47

Activity Summary

IC50 12 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
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.0233 600.0 3
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.1 6.1 800.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.89 5.89 1300.0 1
KMS-11
CHEMBL4296454
 IC50 5.0 5.0 10000.0 1
LS174T
CHEMBL614097
 IC50 5.0 5.0 10000.0 1
GBM
CHEMBL614570
 IC50 5.0 5.0 10000.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.99 4.99 10200.0 1
HEK293
CHEMBL614818
 IC50 4.45 4.45 35500.0 1

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 18232649
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 230.0 nM 6.64 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
Unchecked IC50 = 600.0 nM 6.22 Inhibition of pig CK1delta/CK1epsilon 18232649
Cyclin-dependent kinase 2/cyclin A IC50 = 800.0 nM 6.1 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of pig GSK-3-alpha/GSK-3beta 18232649
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of starfish oocyte CDK1/cyclin B 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1300.0 nM 5.89 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
GBM IC50 = 10000.0 nM 5.0 Survival of human GBM cells after 48 hrs by neutral red reduction assay 18232649
KMS-11 IC50 = 10000.0 nM 5.0 Survival of human KMS11 cells after 48 hrs by neutral red reduction assay 18232649
LS174T IC50 = 10000.0 nM 5.0 Survival of human LS174T cells after 48 hrs by MTS reduction assay 18232649
SH-SY5Y IC50 = 10200.0 nM 4.99 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
HEK293 IC50 = 35500.0 nM 4.45 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 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