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Compound Detail

CHEMBL268888

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Cn1cc(C2=C(c3cn(CCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21

Basic Information

ChEMBL ID CHEMBL268888
Phase Preclinical
Structure Type MOL
InChI Key JVSJCRIQHOQHFU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.11
ALogP
6
HBA
3
HBD
105.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5O2S
MW 471.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C (PKC)
CHEMBL2094266
IC50 7.55 7.55 28.0 1
Unchecked
CHEMBL612545
IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C (PKC) IC50 = 28.0 nM 7.55 Inhibition of protein kinase C (PKC) in rat brain 1552513
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of protein kinase A (PKA) in bovine heart 1552513

Literature References

PubMed DOI Target Context # Activities
1552513 10.1021/jm00084a004 Protein kinase C (PKC) 1
1552513 10.1021/jm00084a004 Unchecked 1

Data from ChEMBL 36 via Core Engine