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Compound Detail

CHEMBL4083927

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Cc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083927
Phase Preclinical
Structure Type MOL
InChI Key MUYIKPWUBQUQAV-UHFFFAOYSA-N
4
Targets
14
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.28
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 C15H17N5OS
MW 315.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.08

Activity Summary

IC50 10 meas. best 9.15
EC50 2 meas. best 5.96
Kd 2 meas. best 9.27

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 9.27 9.27 0.5 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 Kd 9.27 9.27 0.5 1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)
CHEMBL2111377
 IC50 9.15 8.2133 0.7 6
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.85 6.85 140.0 2
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 6.6 6.6 250.0 2
COLO 205
CHEMBL614561
 EC50 5.96 5.96 1100.0 2

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 = 0.541 nM 9.27 Binding affinity to recombinant human full length Cdc7 (1 to 574 residues)/human... 28533114
Cell division cycle 7-related protein kinase Kd = 0.541 nM 9.27 Inhibition of ATP-specific reporter probe binding to CDC7 (unknown origin) asses... 31895562
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 0.7 nM 9.15 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 = 0.7 nM 9.15 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 1.7 nM 8.77 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 = 1.7 nM 8.77 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
Rho-associated protein kinase 1 IC50 = 140.0 nM 6.85 Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 ... 28533114
Rho-associated protein kinase 1 IC50 = 140.0 nM 6.85 Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 resid... 31895562
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
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 190.0 nM 6.72 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
Cell division cycle 7-related protein kinase IC50 = 250.0 nM 6.6 Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphoryla... 28533114
Cell division cycle 7-related protein kinase IC50 = 250.0 nM 6.6 Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphoryl... 31895562
COLO 205 EC50 = 1100.0 nM 5.96 Cytotoxicity against human COLO205 cells after 3 days by CellTiter-Glo luminesce... 28533114
COLO 205 EC50 = 1100.0 nM 5.96 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31895562

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
31895562 10.1021/acs.jmedchem.9b01427 Cell division cycle 7-related protein kinase 4
31895562 10.1021/acs.jmedchem.9b01427 CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 3
28533114 10.1016/j.bmc.2017.04.044 Unchecked 2
31895562 10.1021/acs.jmedchem.9b01427 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
31895562 10.1021/acs.jmedchem.9b01427 Cyclin-dependent kinase 2/cyclin E1 1
31895562 10.1021/acs.jmedchem.9b01427 Rho-associated protein kinase 1 1
31895562 10.1021/acs.jmedchem.9b01427 COLO 205 1

Data from ChEMBL 36 via Core Engine