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Compound Detail

CHEMBL78129

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O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78129
Phase Preclinical
Structure Type MOL
InChI Key MGQDMSJZRRHMFT-NFQMXDRXSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
2.49
ALogP
10
HBA
6
HBD
193.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N2O10
MW 576.56
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.50

Activity Summary

IC50 9 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.58 7.37 26.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 7.58 7.58 26.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.96 6.96 110.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.85 6.85 140.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.77 6.77 170.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.39 6.39 410.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 5.77 5.77 1700.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 4.65 4.65 22500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 26.0 nM 7.58 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C eta type IC50 = 26.0 nM 7.58 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C beta type IC50 = 69.0 nM 7.16 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C delta type IC50 = 110.0 nM 6.96 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C gamma type IC50 = 140.0 nM 6.85 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C epsilon type IC50 = 170.0 nM 6.77 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
Protein kinase C alpha type IC50 = 410.0 nM 6.39 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 1700.0 nM 5.77 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521
Protein kinase C zeta type IC50 = 22500.0 nM 4.65 Inhibitory concentration against recombinant human Protein kinase C zeta isozyme 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