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Compound Detail

CHEMBL4062209

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Cc1n[nH]cc1-c1cc2nc(CN(C)C)[nH]c(=O)c2s1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062209
Phase Preclinical
Structure Type MOL
InChI Key BJGCIBRJEUAAFG-UHFFFAOYSA-N
Parent Compound CHEMBL4117701
Active Moiety CHEMBL4117701
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
1.74
ALogP
5
HBA
2
HBD
77.7
PSA (Ų)
0.77
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 C13H17Cl2N5OS
MW 362.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.99

Activity Summary

IC50 6 meas. best 8.82
EC50 1 meas. best 5.5

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
 IC50 8.82 8.11 1.5 3
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.58 6.58 260.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 6.46 6.46 350.0 1
COLO 205
CHEMBL614561
 EC50 5.5 5.5 3200.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.17 5.17 6800.0 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) IC50 = 1.5 nM 8.82 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 = 2.2 nM 8.66 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 = 140.0 nM 6.85 Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-ter... 28533114
Rho-associated protein kinase 1 IC50 = 260.0 nM 6.58 Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 ... 28533114
Cell division cycle 7-related protein kinase IC50 = 350.0 nM 6.46 Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphoryla... 28533114
COLO 205 EC50 = 3200.0 nM 5.5 Cytotoxicity against human COLO205 cells after 3 days by CellTiter-Glo luminesce... 28533114
Cyclin-dependent kinase 2/cyclin E1 IC50 = 6800.0 nM 5.17 Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-ta... 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