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Compound Detail

CHEMBL135779

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CC(C)CC(C/C=C1\CC(CO)(CN(O)C(=O)C(C)(C)C)OC1=O)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135779
Phase Preclinical
Structure Type MOL
InChI Key HNRHGOBQMVLKKU-GIJQJNRQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.6
MW (Da)
3.95
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H39NO5
MW 397.56
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.89

Activity Summary

Ki 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 Ki 8.32 6.745 4.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 4.81 nM 8.32 Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovir... 11728178
Protein kinase C alpha type Ki = 6790.0 nM 5.17 Binding affinity for Protein kinase C alpha C1a or C1b domain 12801241

Literature References

PubMed DOI Target Context # Activities
11728178 10.1021/jm0103965 No relevant target 1
11728178 10.1021/jm0103965 Protein kinase C alpha type 1
12801241 10.1021/jm030082c Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine