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Compound Detail

CHEMBL309078

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CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309078
Phase Preclinical
Structure Type MOL
InChI Key HCDKPFLBNVCSDB-VCLKZZDRSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

589.6
MW (Da)
4.22
ALogP
9
HBA
6
HBD
190.7
PSA (Ų)
0.17
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 C32H31NO10
MW 589.60
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 0.83

Activity Summary

IC50 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.1 6.805 80.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 6.68 6.68 210.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 6.51 6.51 310.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.47 6.47 340.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.39 6.39 410.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.44 5.44 3600.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 80.0 nM 7.1 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C gamma type IC50 = 210.0 nM 6.68 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C beta type IC50 = 310.0 nM 6.51 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C eta type IC50 = 310.0 nM 6.51 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 340.0 nM 6.47 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C alpha type IC50 = 410.0 nM 6.39 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C epsilon type IC50 = 3600.0 nM 5.44 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 26000.0 nM 4.58 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