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Compound Detail

CHEMBL4754930

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Clc1cccc(CSc2ncnc3[nH]cnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754930
Phase Preclinical
Structure Type MOL
InChI Key KFAOWRCIGSQBSV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.8
MW (Da)
3.30
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9ClN4S
MW 276.75
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 6.85

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 6.85 6.85 140.0 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 = 140.0 nM 6.85 Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 ... 33139113

Literature References

PubMed DOI Target Context # Activities
33139113 10.1016/j.ejmech.2020.112968 SH-SY5Y 3
33139113 10.1016/j.ejmech.2020.112968 CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 3
33139113 10.1016/j.ejmech.2020.112968 Cyclin-dependent kinase 5/CDK5 activator 1 2
33139113 10.1016/j.ejmech.2020.112968 Unchecked 2
33139113 10.1016/j.ejmech.2020.112968 Casein kinase I isoform alpha 1
33139113 10.1016/j.ejmech.2020.112968 Aurora kinase A 1
33139113 10.1016/j.ejmech.2020.112968 Receptor-type tyrosine-protein kinase FLT3 1
33139113 10.1016/j.ejmech.2020.112968 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
33139113 10.1016/j.ejmech.2020.112968 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
33139113 10.1016/j.ejmech.2020.112968 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
33139113 10.1016/j.ejmech.2020.112968 Casein kinase II subunit alpha 1
33139113 10.1016/j.ejmech.2020.112968 Casein kinase I isoform gamma-1 1
33139113 10.1016/j.ejmech.2020.112968 Casein kinase I isoform epsilon 1
33139113 10.1016/j.ejmech.2020.112968 RAC-alpha serine/threonine-protein kinase 1
33139113 10.1016/j.ejmech.2020.112968 Serine/threonine-protein kinase Chk1 1
33139113 10.1016/j.ejmech.2020.112968 Tyrosine-protein kinase ABL1 1
33139113 10.1016/j.ejmech.2020.112968 CDK2/Cyclin A2 1
33139113 10.1016/j.ejmech.2020.112968 Aurora kinase B 1
33139113 10.1016/j.ejmech.2020.112968 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
33139113 10.1016/j.ejmech.2020.112968 Calcium/calmodulin-dependent protein kinase type 1D 1

Data from ChEMBL 36 via Core Engine