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Compound Detail

CHEMBL4436649

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Cc1n[nH]cc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436649
Phase Preclinical
Structure Type MOL
InChI Key MOGPGPGVPDQCHY-UHFFFAOYSA-N
Parent Compound CHEMBL4596978
Active Moiety CHEMBL4596978
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
1.89
ALogP
5
HBA
3
HBD
86.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17Cl2N5OS
MW 386.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.97

Activity Summary

IC50 6 meas. best 9.8
EC50 1 meas. best 6.12

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 9.8 8.53 0.2 3
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 6.89 6.89 130.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.66 6.66 220.0 1
COLO 205
CHEMBL614561
 EC50 6.12 6.12 750.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.57 5.57 2700.0 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 = 0.16 nM 9.8 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 = 2.1 nM 8.68 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 = 77.0 nM 7.11 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
Cell division cycle 7-related protein kinase IC50 = 130.0 nM 6.89 Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphoryl... 31895562
Rho-associated protein kinase 1 IC50 = 220.0 nM 6.66 Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 resid... 31895562
COLO 205 EC50 = 750.0 nM 6.12 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31895562
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2700.0 nM 5.57 Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/C... 31895562

Literature References

PubMed DOI Target Context # Activities
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
31895562 10.1021/acs.jmedchem.9b01427 Unchecked 2
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