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Compound Detail

CHEMBL48546

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COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CNCC2Cc2ccc(O)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48546
Phase Preclinical
Structure Type MOL
InChI Key PEZLAFKDOMGSEL-UHFFFAOYSA-N
9
Targets
19
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
2.51
ALogP
10
HBA
5
HBD
162.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25NO9
MW 507.50
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.81

Activity Summary

IC50 19 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 7.3 6.8 50.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 7.0 7.0 100.0 2
Protein kinase C beta type
CHEMBL3045
 IC50 6.96 6.78 110.0 4
Protein kinase C gamma type
CHEMBL2938
 IC50 6.42 6.42 380.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 5.66 5.66 2200.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.4 5.4 4000.0 2
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4100.0 2
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.37 5.37 4300.0 1
Homo sapiens
CHEMBL372
 IC50 5.37 5.37 4300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 50.0 nM 7.3 Inhibition of protein kinase C eta -
Protein kinase C delta type IC50 = 100.0 nM 7.0 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C delta type IC50 = 100.0 nM 7.0 Inhibition of protein kinase C delta -
Protein kinase C beta type IC50 = 110.0 nM 6.96 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C beta type IC50 = 110.0 nM 6.96 Inhibition of protein kinase C beta I -
Protein kinase C beta type IC50 = 250.0 nM 6.6 Evaluated against recombinant human Protein kinase C beta 2 8978850
Protein kinase C beta type IC50 = 250.0 nM 6.6 Inhibition of protein kinase C beta II -
Protein kinase C gamma type IC50 = 380.0 nM 6.42 Evaluated against recombinant human Protein kinase C gamma 8978850
Protein kinase C gamma type IC50 = 380.0 nM 6.42 Inhibition of protein kinase C gamma -
Protein kinase C eta type IC50 = 500.0 nM 6.3 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C alpha type IC50 = 2200.0 nM 5.66 Evaluated against recombinant human Protein kinase C alpha 8978850
Protein kinase C alpha type IC50 = 2200.0 nM 5.66 Inhibition of protein kinase C alpha -
Protein kinase C epsilon type IC50 = 4000.0 nM 5.4 Evaluated against recombinant human Protein kinase C epsilon 8978850
Protein kinase C epsilon type IC50 = 4000.0 nM 5.4 Inhibition of protein kinase C epsilon -
Unchecked IC50 = 4100.0 nM 5.39 Evaluated against recombinant human Protein Kinase A (PKA) 8978850
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of protein kinase A. -
cAMP-dependent protein kinase (PKA) IC50 = 4300.0 nM 5.37 Inhibition of Protein Kinase A (PKA) 8978850
Homo sapiens IC50 = 4300.0 nM 5.37 Inhibitory activity in human neutrophil assay 8978850
Homo sapiens IC50 = 4300.0 nM 5.37 Inhibition of cellular activity by neutrophil assay -

Literature References

PubMed DOI Target Context # Activities
8978850 10.1021/jm960581w Protein kinase C beta type 2
- 10.1016/0960-894X(96)00311-3 Protein kinase C beta type 2
- 10.1016/0960-894X(96)00311-3 Homo sapiens 1
8978850 10.1021/jm960581w Protein kinase C alpha type 1
- 10.1016/0960-894X(96)00311-3 Unchecked 1
- 10.1016/0960-894X(96)00311-3 Protein kinase C eta 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 delta 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 alpha type 1
8978850 10.1021/jm960581w Homo sapiens 1
8978850 10.1021/jm960581w cAMP-dependent protein kinase (PKA) 1
8978850 10.1021/jm960581w Unchecked 1
8978850 10.1021/jm960581w Protein kinase C eta type 1
8978850 10.1021/jm960581w Protein kinase C epsilon type 1
8978850 10.1021/jm960581w Protein kinase C delta type 1
8978850 10.1021/jm960581w Protein kinase C gamma type 1

Data from ChEMBL 36 via Core Engine