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Compound Detail

CHEMBL526092

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CCC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526092
Phase Preclinical
Structure Type MOL
InChI Key UKWYEWZXFXMQQC-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
1.29
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.75
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 C13H15N5O
MW 257.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 8.4 8.3333 4.0 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.77 7.455 17.0 2
A2780
CHEMBL614004
 IC50 6.4 6.4 400.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 926.28 ng.hr.mL-1 Mus musculus
AUC 1260.77 ng.hr.mL-1 Mus musculus
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 125.0 mL.min-1.kg-1 Mus musculus
Cmax 12600.0 nM Mus musculus
Cmax 2700.0 nM Mus musculus
F 74.0 % Mus musculus
T1/2 1.3 hr Mus musculus
T1/2 0.2 hr Mus musculus
Tmax 0.34 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase IC50 = 4.0 nM 8.4 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cell division cycle 7-related protein kinase IC50 = 5.0 nM 8.3 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cell division cycle 7-related protein kinase IC50 = 5.0 nM 8.3 Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mc... 19115845
Cyclin-dependent kinase 9 IC50 = 17.0 nM 7.77 Inhibition of CDK9 19115845
Cyclin-dependent kinase 9 IC50 = 73.0 nM 7.14 Inhibition of CDK9 19115845
A2780 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
A2780 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845
A2780 IC50 = 400.0 nM 6.4 Antiproliferative activity against human A2780 cells after 72 hrs by luciferase ... 19115845

Literature References

PubMed DOI Target Context # Activities
19115845 10.1021/jm800977q Mus musculus 10
19115845 10.1021/jm800977q Cell division cycle 7-related protein kinase 3
19115845 10.1021/jm800977q A2780 3
19115845 10.1021/jm800977q Cyclin-dependent kinase 9 2
19115845 10.1021/jm800977q Hepatocyte 2
19115845 10.1021/jm800977q No relevant target 1

Data from ChEMBL 36 via Core Engine