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Compound Detail

CHEMBL441802

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CC(=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 CHEMBL441802
Phase Preclinical
Structure Type MOL
InChI Key CEMBEUHBOHDWPN-CAKTUZRTSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

563.5
MW (Da)
2.76
ALogP
10
HBA
6
HBD
207.8
PSA (Ų)
0.17
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 C29H25NO11
MW 563.52
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.54

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 7.52 7.52 30.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 7.22 7.22 60.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.41 6.41 390.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.15 6.12 710.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 5.92 5.92 1200.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 5.44 5.44 3600.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 30.0 nM 7.52 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 60.0 nM 7.22 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C gamma type IC50 = 390.0 nM 6.41 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C beta type IC50 = 710.0 nM 6.15 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C beta type IC50 = 820.0 nM 6.09 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C alpha type IC50 = 1200.0 nM 5.92 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 3600.0 nM 5.44 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521
Protein kinase C epsilon type IC50 = 3700.0 nM 5.43 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