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Compound Detail

CHEMBL306884

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O=C(NC1CN2CCC(CC2)C1OC(=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 CHEMBL306884
Phase Preclinical
Structure Type MOL
InChI Key MGQDMSJZRRHMFT-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
2.49
ALogP
10
HBA
6
HBD
193.9
PSA (Ų)
0.18
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 C30H28N2O10
MW 576.56
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.50

Activity Summary

IC50 16 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.58 6.1025 26.0 4
Protein kinase C eta type
CHEMBL3616
 IC50 7.58 6.945 26.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 6.95 6.475 112.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 6.77 6.055 170.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.77 5.81 170.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 6.38 5.65 415.0 2
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.7 5.7 2000.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 26.0 nM 7.58 Inhibition of Protein kinase C beta 1 -
Protein kinase C eta type IC50 = 26.0 nM 7.58 Inhibition of Protein kinase C eta -
Protein kinase C beta type IC50 = 69.0 nM 7.16 Inhibition of Protein kinase C beta 2 -
Protein kinase C delta type IC50 = 112.0 nM 6.95 Inhibition of Protein kinase C delta -
Protein kinase C gamma type IC50 = 170.0 nM 6.77 Inhibition Protein kinase C gamma -
Protein kinase C epsilon type IC50 = 170.0 nM 6.77 Inhibition of Protein kinase C epsilon -
Protein kinase C alpha type IC50 = 415.0 nM 6.38 Inhibition of Protein kinase C alpha -
Protein kinase C eta type IC50 = 490.0 nM 6.31 Inhibition of Protein kinase C eta -
Protein kinase C delta type IC50 = 1000.0 nM 6.0 Inhibition of Protein kinase C delta -
cAMP-dependent protein kinase (PKA) IC50 = 2000.0 nM 5.7 Inhibition of Protein Kinase A -
Protein kinase C gamma type IC50 = 4600.0 nM 5.34 Inhibition Protein kinase C gamma -
Protein kinase C beta type IC50 = 6300.0 nM 5.2 Inhibition of Protein kinase C beta 1 -
Protein kinase C alpha type IC50 = 12000.0 nM 4.92 Inhibition of Protein kinase C alpha -
Protein kinase C epsilon type IC50 = 14000.0 nM 4.85 Inhibition of Protein kinase C epsilon -
Protein kinase C zeta type IC50 = 22000.0 nM 4.66 Inhibition of Protein kinase C zeta -
Protein kinase C beta type IC50 = 34000.0 nM 4.47 Inhibition of Protein kinase C beta 2 -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00382-4 Protein kinase C beta type 4
- 10.1016/0960-894X(95)00382-4 Protein kinase C alpha type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C gamma type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C delta type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C epsilon type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C eta type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C zeta type 2
- 10.1016/0960-894X(95)00382-4 cAMP-dependent protein kinase (PKA) 2

Data from ChEMBL 36 via Core Engine