Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4098392

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098392
Phase Preclinical
Structure Type MOL
InChI Key OFPLMRKDJFHRSH-UHFFFAOYSA-N
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
1.97
ALogP
5
HBA
2
HBD
77.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5OS
MW 301.37
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.30

Activity Summary

IC50 4 meas. best 8.35
EC50 1 meas. best 5.12
Kd 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)
CHEMBL2111377
 Kd 8.9 8.9 1.3 1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)
CHEMBL2111377
 IC50 8.35 7.3933 4.5 3
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.09 6.09 820.0 1
COLO 205
CHEMBL614561
 EC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) Kd = 1.26 nM 8.9 Binding affinity to recombinant human full length Cdc7 (1 to 574 residues)/human... 28533114
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 4.5 nM 8.35 Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-ter... 28533114
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 77.0 nM 7.11 Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-ter... 28533114
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 190.0 nM 6.72 Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-ter... 28533114
Rho-associated protein kinase 1 IC50 = 820.0 nM 6.09 Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 ... 28533114
COLO 205 EC50 = 7500.0 nM 5.12 Cytotoxicity against human COLO205 cells after 3 days by CellTiter-Glo luminesce... 28533114

Literature References

PubMed DOI Target Context # Activities
28533114 10.1016/j.bmc.2017.04.044 CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 8
28533114 10.1016/j.bmc.2017.04.044 Unchecked 2
28533114 10.1016/j.bmc.2017.04.044 Cyclin-dependent kinase 2/cyclin E1 1
28533114 10.1016/j.bmc.2017.04.044 Rho-associated protein kinase 1 1
28533114 10.1016/j.bmc.2017.04.044 Cell division cycle 7-related protein kinase 1
28533114 10.1016/j.bmc.2017.04.044 COLO 205 1

Data from ChEMBL 36 via Core Engine