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Compound Detail

CHEMBL85129

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O=C(NC1CNCC1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85129
Phase Preclinical
Structure Type MOL
InChI Key LYJAOWGZSUOFJC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
2.39
ALogP
7
HBA
5
HBD
145.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O7
MW 462.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 40000.0 nM 4.4 Inhibition of partially purified recombinant human calcium sensitive protein kin... 12036372

Literature References

PubMed DOI Target Context # Activities
12036372 10.1021/jm020018f Protein kinase C alpha type 1
12036372 10.1021/jm020018f Protein kinase C beta type 1
12036372 10.1021/jm020018f Protein kinase C epsilon type 1

Data from ChEMBL 36 via Core Engine