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Compound Detail

CHEMBL311399

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O=C(N[C@@H]1CNCCCC1OC(=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 CHEMBL311399
Phase Preclinical
Structure Type MOL
InChI Key XYUFCXJZFZPEJD-ZZWBGTBQSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

550.5
MW (Da)
2.15
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O10
MW 550.52
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.54

Activity Summary

IC50 17 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 8.52 8.09 3.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 8.4 7.95 4.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 8.0 7.735 10.0 2
Protein kinase C beta type
CHEMBL3045
 IC50 8.0 7.715 10.0 4
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.0 7.68 10.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 7.52 7.325 30.0 2
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 7.22 7.16 60.0 2
Protein kinase C zeta type
CHEMBL3438
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 3.0 nM 8.52 Inhibition of Protein kinase C eta -
Protein kinase C delta type IC50 = 4.0 nM 8.4 Inhibition of Protein kinase C delta -
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C beta 1 -
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C beta 2 -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C gamma -
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C epsilon -
Protein kinase C eta type IC50 = 22.0 nM 7.66 Inhibition of Protein kinase C eta -
Protein kinase C alpha type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C alpha -
Protein kinase C beta type IC50 = 32.0 nM 7.5 Inhibition of Protein kinase C beta 1 -
Protein kinase C delta type IC50 = 32.0 nM 7.5 Inhibition of Protein kinase C delta -
Protein kinase C gamma type IC50 = 34.0 nM 7.47 Inhibition Protein kinase C gamma -
Protein kinase C beta type IC50 = 44.0 nM 7.36 Inhibition of Protein kinase C beta 2 -
Protein kinase C epsilon type IC50 = 44.0 nM 7.36 Inhibition of Protein kinase C epsilon -
cAMP-dependent protein kinase (PKA) IC50 = 60.0 nM 7.22 Inhibition of Protein Kinase A -
Protein kinase C alpha type IC50 = 74.0 nM 7.13 Inhibition of Protein kinase C alpha -
cAMP-dependent protein kinase (PKA) IC50 = 80.0 nM 7.1 Inhibition of cAMP-dependent protein kinase (Protein kinase A) -
Protein kinase C zeta type IC50 = 3500.0 nM 5.46 Inhibition of Protein kinase C zeta -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00382-4 Protein kinase C beta type 2
- 10.1016/0960-894X(96)00151-5 Protein kinase C beta type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C alpha type 1
- 10.1016/0960-894X(95)00382-4 Protein kinase C gamma type 1
- 10.1016/0960-894X(95)00382-4 Protein kinase C delta type 1
- 10.1016/0960-894X(95)00382-4 Protein kinase C epsilon type 1
- 10.1016/0960-894X(95)00382-4 Protein kinase C eta type 1
- 10.1016/0960-894X(95)00382-4 Protein kinase C zeta type 1
- 10.1016/0960-894X(95)00382-4 cAMP-dependent protein kinase (PKA) 1
- 10.1016/0960-894X(96)00151-5 Protein kinase C alpha type 1
- 10.1016/0960-894X(96)00151-5 Protein kinase C gamma type 1
- 10.1016/0960-894X(96)00151-5 Protein kinase C delta type 1
- 10.1016/0960-894X(96)00151-5 Protein kinase C epsilon type 1
- 10.1016/0960-894X(96)00151-5 Protein kinase C eta type 1
- 10.1016/0960-894X(96)00151-5 cAMP-dependent protein kinase (PKA) 1

Data from ChEMBL 36 via Core Engine