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Compound Detail

CHEMBL312067

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CNC(=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 CHEMBL312067
Phase Preclinical
Structure Type MOL
InChI Key SIXGXRZCYDCNFL-XWHHLFAASA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

578.5
MW (Da)
1.92
ALogP
10
HBA
7
HBD
219.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26N2O11
MW 578.53
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.34

Activity Summary

IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 IC50 7.4 7.4 40.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 6.89 6.89 130.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.39 6.39 410.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.17 5.96 680.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 5.66 5.66 2200.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 5.52 5.52 3000.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type IC50 = 40.0 nM 7.4 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C eta type IC50 = 130.0 nM 6.89 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C gamma type IC50 = 410.0 nM 6.39 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C beta type IC50 = 680.0 nM 6.17 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C beta type IC50 = 1800.0 nM 5.75 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C alpha type IC50 = 2200.0 nM 5.66 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 3000.0 nM 5.52 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521
Protein kinase C epsilon type IC50 = 3600.0 nM 5.44 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 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