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Compound Detail

CHEMBL488706

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CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1

Basic Information

ChEMBL ID CHEMBL488706
Phase Preclinical
Structure Type MOL
InChI Key AQWODVHYXIDBMB-GZTJUZNOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.42
ALogP
7
HBA
1
HBD
116.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO7
MW 405.45
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.44

Activity Summary

Ki 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL2567
Ki 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type Ki = 3.1 nM 8.51 Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting 18698758

Literature References

PubMed DOI Target Context # Activities
18698758 10.1021/jm8001907 Protein kinase C alpha type 1

Data from ChEMBL 36 via Core Engine