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Compound Detail

CHEMBL4127706

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CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127706
Phase Preclinical
Structure Type MOL
InChI Key DXFPBPVKCXWOMF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.40
ALogP
4
HBA
2
HBD
105.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O3S
MW 391.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 199.53 nM 6.7 Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... 29653895

Literature References

PubMed DOI Target Context # Activities
29653895 10.1016/j.bmcl.2018.03.034 Calcium/calmodulin-dependent protein kinase kinase 2 1
29653895 10.1016/j.bmcl.2018.03.034 No relevant target 1

Data from ChEMBL 36 via Core Engine