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Compound Detail

CHEMBL4570191

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Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570191
Phase Preclinical
Structure Type MOL
InChI Key IOWUDQQXLNKTFE-QRPNPIFTSA-N
Parent Compound CHEMBL4598067
Active Moiety CHEMBL4598067
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.21
ALogP
5
HBA
3
HBD
86.5
PSA (Ų)
0.65
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 C15H15ClF3N5OS
MW 405.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.28

Activity Summary

IC50 6 meas. best 9.37
EC50 1 meas. best 6.64

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 9.37 8.55 0.4 3
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 7.39 7.39 41.0 1
COLO 205
CHEMBL614561
 EC50 6.64 6.64 230.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.28 6.28 530.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.02 5.02 9500.0 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 = 0.43 nM 9.37 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 = 0.72 nM 9.14 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
Cell division cycle 7-related protein kinase IC50 = 41.0 nM 7.39 Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphoryl... 31895562
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) IC50 = 72.0 nM 7.14 Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues... 31895562
COLO 205 EC50 = 230.0 nM 6.64 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31895562
Rho-associated protein kinase 1 IC50 = 530.0 nM 6.28 Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 resid... 31895562
Cyclin-dependent kinase 2/cyclin E1 IC50 = 9500.0 nM 5.02 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