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Compound Detail

CHEMBL59828

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O=C(N[C@@H]1CNC[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 CHEMBL59828
Phase Preclinical
Structure Type MOL
InChI Key YIZRPXUMLQCIMQ-OXQOHEQNSA-N
8
Targets
35
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

522.5
MW (Da)
1.37
ALogP
10
HBA
7
HBD
202.7
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 C26H22N2O10
MW 522.47
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.53

Activity Summary

IC50 35 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 8.4 8.4 4.0 5
Protein kinase C delta type
CHEMBL2996
 IC50 8.3 8.3 5.0 5
Protein kinase C beta type
CHEMBL3045
 IC50 8.0 7.6344 10.0 9
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.0 8.0 10.0 5
Protein kinase C gamma type
CHEMBL2938
 IC50 7.92 7.8975 12.0 4
Protein kinase C alpha type
CHEMBL299
 IC50 7.66 7.66 22.0 5
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 7.16 7.16 70.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibition of Protein kinase C eta -
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibition of Protein kinase C eta expressed in Sf-9 cells -
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibition of Protein Kinase C eta -
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibition of human protein kinase C eta -
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibition of human Protein kinase C delta -
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibition of Protein kinase C delta expressed in Sf-9 cells -
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibition of Protein kinase C delta -
Protein kinase C delta type IC50 = 5.0 nM 8.3 Inhibition of human Protein kinase C delta -
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibition of human Protein kinase C epsilon -
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C beta 1 -
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C epsilon -
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C epsilon expressed in Sf-9 cells -
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C epsilon -
Protein kinase C gamma type IC50 = 12.0 nM 7.92 Inhibition of Protein kinase C gamma -
Protein kinase C gamma type IC50 = 13.0 nM 7.89 Inhibition of human Protein kinase C gamma -
Protein kinase C gamma type IC50 = 13.0 nM 7.89 Inhibition of Protein Kinase C gamma -
Protein kinase C gamma type IC50 = 13.0 nM 7.89 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 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)00367-3 Protein kinase C beta type 2
- 10.1016/0960-894X(95)00344-S ADMET 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)00344-S Protein kinase C gamma 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)00365-Z Protein kinase C delta type 1
- 10.1016/0960-894X(95)00361-V Protein kinase C alpha type 1
- 10.1016/0960-894X(95)00367-3 Protein kinase C zeta type 1
- 10.1016/0960-894X(95)00361-V Protein kinase C delta type 1
- 10.1016/0960-894X(95)00361-V 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