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Compound Detail

CHEMBL48665

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COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2Cc2ccc(O)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48665
Phase Preclinical
Structure Type MOL
InChI Key KSITVHDHIJKJBG-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
4.09
ALogP
9
HBA
4
HBD
150.6
PSA (Ų)
0.27
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 C28H26O9
MW 506.51
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.88

Activity Summary

IC50 16 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 7.4 7.4 40.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 7.3 7.3 50.0 2
Protein kinase C beta type
CHEMBL3045
 IC50 7.05 7.025 90.0 4
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 6.58 6.58 260.0 1
Homo sapiens
CHEMBL372
 IC50 6.58 6.58 260.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.85 5.85 1400.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 5.77 5.77 1700.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.35 5.35 4500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 40.0 nM 7.4 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C eta type IC50 = 40.0 nM 7.4 Inhibition of protein kinase C eta -
Protein kinase C delta type IC50 = 50.0 nM 7.3 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C delta type IC50 = 50.0 nM 7.3 Inhibition of protein kinase C delta -
Protein kinase C beta type IC50 = 90.0 nM 7.05 Evaluated against recombinant human Protein kinase C beta 2 8978850
Protein kinase C beta type IC50 = 90.0 nM 7.05 Inhibition of protein kinase C beta II -
Protein kinase C beta type IC50 = 100.0 nM 7.0 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C beta type IC50 = 100.0 nM 7.0 Inhibition of protein kinase C beta I -
cAMP-dependent protein kinase (PKA) IC50 = 260.0 nM 6.58 Inhibition of Protein Kinase A (PKA) 8978850
Homo sapiens IC50 = 260.0 nM 6.58 Inhibition of cellular activity by neutrophil assay -
Protein kinase C alpha type IC50 = 1400.0 nM 5.85 Evaluated against recombinant human Protein kinase C alpha 8978850
Protein kinase C alpha type IC50 = 1400.0 nM 5.85 Inhibition of protein kinase C alpha -
Protein kinase C gamma type IC50 = 1700.0 nM 5.77 Evaluated against recombinant human Protein kinase C gamma 8978850
Protein kinase C gamma type IC50 = 1700.0 nM 5.77 Inhibition of protein kinase C gamma -
Protein kinase C epsilon type IC50 = 4500.0 nM 5.35 Evaluated against recombinant human Protein kinase C epsilon 8978850
Protein kinase C epsilon type IC50 = 4500.0 nM 5.35 Inhibition of protein kinase C epsilon -

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