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Compound Detail

CHEMBL48988

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O=C(OC1CCCC1Oc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48988
Phase Preclinical
Structure Type MOL
InChI Key NIUBYBAPAVVDMG-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
3.60
ALogP
9
HBA
5
HBD
170.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22O10
MW 494.45
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.74

Activity Summary

IC50 15 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 8.0 8.0 10.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 7.7 7.7 20.0 2
Protein kinase C beta type
CHEMBL3045
 IC50 7.7 7.7 20.0 4
Protein kinase C alpha type
CHEMBL299
 IC50 6.66 6.66 220.0 2
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.62 6.62 240.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 6.6 6.6 250.0 2
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 10.0 nM 8.0 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C eta type IC50 = 10.0 nM 8.0 Inhibition of protein kinase C eta -
Protein kinase C beta type IC50 = 20.0 nM 7.7 Evaluated against recombinant human Protein kinase C beta 1 8978850
Protein kinase C beta type IC50 = 20.0 nM 7.7 Evaluated against recombinant human Protein kinase C beta 2 8978850
Protein kinase C delta type IC50 = 20.0 nM 7.7 Evaluated against recombinant human Protein kinase C delta 8978850
Protein kinase C beta type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C beta I -
Protein kinase C beta type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C beta II -
Protein kinase C delta type IC50 = 20.0 nM 7.7 Inhibition of protein kinase C delta -
Protein kinase C alpha type IC50 = 220.0 nM 6.66 Evaluated against recombinant human Protein kinase C alpha 8978850
Protein kinase C alpha type IC50 = 220.0 nM 6.66 Inhibition of protein kinase C alpha -
Protein kinase C epsilon type IC50 = 240.0 nM 6.62 Evaluated against recombinant human Protein kinase C epsilon 8978850
Protein kinase C epsilon type IC50 = 240.0 nM 6.62 Inhibition of protein kinase C epsilon -
Protein kinase C gamma type IC50 = 250.0 nM 6.6 Evaluated against recombinant human Protein kinase C gamma 8978850
Protein kinase C gamma type IC50 = 250.0 nM 6.6 Inhibition of protein kinase C gamma -
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of protein kinase A. -

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