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Compound Detail

CHEMBL49354

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O=C(NC1CNCCCC1OC(=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 CHEMBL49354
Phase Preclinical
Structure Type MOL
InChI Key XYUFCXJZFZPEJD-UHFFFAOYSA-N
9
Targets
39
Activities
1
Assay Types
0
PK Parameters
20
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 39 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 7.905 3.0 4
Protein kinase C gamma type
CHEMBL2938
 IC50 8.0 7.482 10.0 5
Protein kinase C beta type
CHEMBL3045
 IC50 8.0 7.48 10.0 10
Protein kinase C delta type
CHEMBL2996
 IC50 7.8 7.616 16.0 5
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.7 7.282 20.0 5
Protein kinase C alpha type
CHEMBL299
 IC50 7.52 7.09 30.0 5
Unchecked
CHEMBL612545
 IC50 7.4 7.28 40.0 3
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 6.1 6.1 790.0 1
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 beta type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C beta I -
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C beta II -
Protein kinase C gamma type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C gamma -
Protein kinase C delta type IC50 = 16.0 nM 7.8 Inhibition of protein kinase C delta -
Protein kinase C eta type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C eta -
Protein kinase C epsilon type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C epsilon -
Protein kinase C eta type IC50 = 20.0 nM 7.7 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C eta type IC50 = 20.0 nM 7.7 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 20.0 nM 7.7 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C delta type IC50 = 23.0 nM 7.64 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C delta type IC50 = 23.0 nM 7.64 Inhibition of protein kinase C delta -
Protein kinase C beta type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C beta II -
Protein kinase C alpha type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C alpha -
Protein kinase C gamma type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C gamma -
Protein kinase C beta type IC50 = 30.0 nM 7.52 Inhibition of protein kinase C beta I -
Protein kinase C gamma type IC50 = 30.0 nM 7.52 Evaluated against recombinant human Protein kinase C gamma 8978850
Protein kinase C beta type IC50 = 30.0 nM 7.52 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C gamma type IC50 = 30.0 nM 7.52 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C beta type IC50 = 30.0 nM 7.52 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00311-3 Protein kinase C beta type 4
9003521 10.1021/jm960497g Protein kinase C beta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C alpha type 2
- 10.1016/0960-894X(96)00311-3 Unchecked 2
- 10.1016/0960-894X(96)00311-3 Homo sapiens 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C gamma type 2
- 10.1016/0960-894X(96)00151-5 Protein kinase C beta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C epsilon type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C eta type 2
8978850 10.1021/jm960581w Protein kinase C beta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C delta type 2
8978850 10.1021/jm960581w Protein kinase C delta type 1
8978850 10.1021/jm960581w Protein kinase C epsilon type 1
8978850 10.1021/jm960581w Protein kinase C eta type 1
8978850 10.1021/jm960581w Unchecked 1
8978850 10.1021/jm960581w Protein kinase C alpha type 1
9003521 10.1021/jm960497g Protein kinase C zeta type 1
9003521 10.1021/jm960497g Protein kinase C eta type 1
9003521 10.1021/jm960497g Protein kinase C epsilon type 1
9003521 10.1021/jm960497g Protein kinase C gamma type 1

Data from ChEMBL 36 via Core Engine