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Compound Detail

CHEMBL77399

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COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77399
Phase Preclinical
Structure Type MOL
InChI Key RZHAEOSLBJVDFX-XWHHLFAASA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

579.5
MW (Da)
2.35
ALogP
11
HBA
6
HBD
217.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25NO12
MW 579.51
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.45

Activity Summary

IC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 7.05 7.05 90.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 7.0 7.0 100.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.27 6.27 540.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.27 6.27 540.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.09 5.83 810.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.32 5.32 4800.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 90.0 nM 7.05 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 100.0 nM 7.0 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C alpha type IC50 = 540.0 nM 6.27 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C gamma type IC50 = 540.0 nM 6.27 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C beta type IC50 = 810.0 nM 6.09 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C beta type IC50 = 2700.0 nM 5.57 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C epsilon type IC50 = 4800.0 nM 5.32 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 13000.0 nM 4.89 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521

Literature References

PubMed DOI Target Context # Activities
9003521 10.1021/jm960497g Protein kinase C beta type 2
9003521 10.1021/jm960497g Protein kinase C alpha type 1
9003521 10.1021/jm960497g Protein kinase C gamma type 1
9003521 10.1021/jm960497g Protein kinase C delta type 1
9003521 10.1021/jm960497g Protein kinase C epsilon type 1
9003521 10.1021/jm960497g Protein kinase C eta type 1
9003521 10.1021/jm960497g Protein kinase C zeta type 1
9003521 10.1021/jm960497g cAMP-dependent protein kinase catalytic subunit alpha 1

Data from ChEMBL 36 via Core Engine