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Compound Detail

CHEMBL304549

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O=C(N[C@@H]1CCCCC[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 CHEMBL304549
Phase Preclinical
Structure Type MOL
InChI Key MDRQBBNTQCZOBR-AUSIDOKSSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

549.5
MW (Da)
3.73
ALogP
9
HBA
6
HBD
190.7
PSA (Ų)
0.14
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 C29H27NO10
MW 549.53
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.45

Activity Summary

IC50 15 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C gamma type
CHEMBL2938
 IC50 7.22 7.22 60.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 7.22 7.22 60.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 7.05 7.05 90.0 2
Protein kinase C beta type
CHEMBL3045
 IC50 6.66 6.515 220.0 4
Protein kinase C alpha type
CHEMBL299
 IC50 6.57 6.57 270.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.55 6.55 280.0 2
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C gamma type IC50 = 60.0 nM 7.22 Inhibition of human Protein kinase C gamma -
Protein kinase C eta type IC50 = 60.0 nM 7.22 Inhibition of human protein kinase C eta -
Protein kinase C gamma type IC50 = 60.0 nM 7.22 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C eta type IC50 = 60.0 nM 7.22 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 90.0 nM 7.05 Inhibition of human Protein kinase C delta -
Protein kinase C delta type IC50 = 90.0 nM 7.05 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C beta type IC50 = 220.0 nM 6.66 Inhibition of human Protein kinase C beta 1 -
Protein kinase C beta type IC50 = 220.0 nM 6.66 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C alpha type IC50 = 270.0 nM 6.57 Inhibition of human Protein kinase C alpha -
Protein kinase C alpha type IC50 = 270.0 nM 6.57 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C epsilon type IC50 = 280.0 nM 6.55 Inhibition of human Protein kinase C epsilon -
Protein kinase C epsilon type IC50 = 280.0 nM 6.55 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
Protein kinase C beta type IC50 = 430.0 nM 6.37 Inhibition of human Protein kinase C beta 2 -
Protein kinase C beta type IC50 = 430.0 nM 6.37 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 1400.0 nM 5.85 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00365-Z Protein kinase C beta type 2
9003521 10.1021/jm960497g Protein kinase C beta type 2
- 10.1016/0960-894X(95)00365-Z Protein kinase C alpha type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C gamma type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C delta type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C epsilon type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C eta type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C zeta type 1
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