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Compound Detail

CHEMBL265559

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O=C(NC1CNCC1OC(=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 CHEMBL265559
Phase Preclinical
Structure Type MOL
InChI Key YIZRPXUMLQCIMQ-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
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 12 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 1
Protein kinase C delta type
CHEMBL2996
 IC50 8.3 8.3 5.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 8.0 7.6533 10.0 3
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.0 8.0 10.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 7.92 7.92 12.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 7.66 7.66 22.0 2
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL2654
 IC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 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 delta type IC50 = 5.0 nM 8.3 Inhibition of protein kinase C delta -
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibition of partially purified recombinant human calcium insensitive protein k... 12036372
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C beta I -
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 alpha type IC50 = 22.0 nM 7.66 Inhibition of partially purified recombinant human calcium sensitive protein kin... 12036372
Protein kinase C alpha type IC50 = 22.0 nM 7.66 Inhibition of protein kinase C alpha -
Protein kinase C beta type IC50 = 33.0 nM 7.48 Inhibition of partially purified recombinant human calcium sensitive protein kin... 12036372
Protein kinase C beta type IC50 = 33.0 nM 7.48 Inhibition of protein kinase C beta II -
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 60.0 nM 7.22 Inhibition of cAMP-dependent Protein kinase A (PKA) 12036372
Unchecked IC50 = 70.0 nM 7.16 Inhibition of protein kinase A. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00311-3 Protein kinase C beta type 2
12036372 10.1021/jm020018f Protein kinase C alpha type 1
12036372 10.1021/jm020018f Protein kinase C beta type 1
12036372 10.1021/jm020018f Protein kinase C epsilon type 1
12036372 10.1021/jm020018f cAMP-dependent protein kinase catalytic subunit alpha 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C alpha type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C gamma type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C delta type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C epsilon type 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C eta type 1
- 10.1016/0960-894X(96)00311-3 Unchecked 1
- 10.1016/0960-894X(96)00311-3 Homo sapiens 1

Data from ChEMBL 36 via Core Engine