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Compound Detail

CHEMBL52529

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O=C(N[C@@H]1CCC[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 CHEMBL52529
Phase Preclinical
Structure Type MOL
InChI Key IRGJDPZJEUYSKS-DYESRHJHSA-N
9
Targets
43
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
2.95
ALogP
9
HBA
6
HBD
190.7
PSA (Ų)
0.20
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 C27H23NO10
MW 521.48
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.50

Activity Summary

IC50 43 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 9.22 9.132 0.6 5
Protein kinase C delta type
CHEMBL2996
 IC50 9.05 9.0333 0.9 6
Protein kinase C gamma type
CHEMBL2938
 IC50 8.0 8.0 10.0 4
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 7.52 7.52 30.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 7.4 7.4 40.0 6
Protein kinase C beta type
CHEMBL3045
 IC50 7.4 7.34 40.0 10
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.3 7.3 50.0 6
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 4.66 4.66 22000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 0.6 nM 9.22 Inhibition of human protein kinase C eta -
Protein kinase C eta type IC50 = 0.6 nM 9.22 Inhibition of Protein Kinase C eta -
Protein kinase C eta type IC50 = 0.6 nM 9.22 Inhibition of Protein kinase C eta expressed in Sf-9 cells -
Protein kinase C delta type IC50 = 0.9 nM 9.05 Inhibition of human Protein kinase C delta -
Protein kinase C delta type IC50 = 0.9 nM 9.05 Inhibition of Human Protein kinase C delta -
Protein kinase C delta type IC50 = 0.9 nM 9.05 Inhibition of Protein kinase C delta expressed in Sf-9 cells -
Protein kinase C delta type IC50 = 0.9 nM 9.05 Inhibition of human Protein kinase C delta -
Protein kinase C eta type IC50 = 1.0 nM 9.0 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 1.0 nM 9.0 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C eta type IC50 = 1.0 nM 9.0 Inhibition of Protein kinase C eta -
Protein kinase C delta type IC50 = 1.0 nM 9.0 Inhibition of Protein kinase C delta -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibition of human Protein kinase C gamma -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibition of Protein Kinase C gamma -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C gamma -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 30.0 nM 7.52 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521
Protein kinase C alpha type IC50 = 40.0 nM 7.4 Inhibition of Protein kinase C alpha expressed in Sf-9 cells -
Protein kinase C alpha type IC50 = 40.0 nM 7.4 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C beta type IC50 = 40.0 nM 7.4 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C alpha type IC50 = 40.0 nM 7.4 Inhibition of human Protein kinase C alpha -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00365-Z Protein kinase C beta type 2
- 10.1016/0960-894X(95)00361-V Homo sapiens 2
9003521 10.1021/jm960497g Protein kinase C beta type 2
- 10.1016/0960-894X(95)00367-3 Protein kinase C beta type 2
- 10.1016/0960-894X(95)00344-S Protein kinase C beta type 2
- 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
- 10.1016/0960-894X(95)00344-S Protein kinase C alpha type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C epsilon type 1
- 10.1016/0960-894X(95)00367-3 Protein kinase C zeta type 1
- 10.1016/0960-894X(95)00344-S Protein kinase C delta type 1
- 10.1016/0960-894X(95)00344-S Protein kinase C epsilon type 1
- 10.1016/0960-894X(95)00344-S Protein kinase C eta type 1
- 10.1016/0960-894X(95)00344-S Protein kinase C zeta type 1
- 10.1016/0960-894X(95)00303-B No relevant target 1
- 10.1016/0960-894X(95)00303-B Protein kinase C alpha type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C delta type 1
- 10.1016/0960-894X(95)00303-B Protein kinase C delta type 1
- 10.1016/0960-894X(95)00303-B Protein kinase C epsilon type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C gamma type 1

Data from ChEMBL 36 via Core Engine