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Compound Detail

CHEMBL306883

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CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306883
Phase Preclinical
Structure Type MOL
InChI Key DWBQHQGWEQXPKL-UHFFFAOYSA-N
6
Targets
21
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
2.63
ALogP
10
HBA
6
HBD
193.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N2O10
MW 576.56
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.59

Activity Summary

IC50 21 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C eta type
CHEMBL3616
 IC50 5.6 5.5667 2500.0 3
Protein kinase C delta type
CHEMBL2996
 IC50 5.42 5.34 3800.0 3
Protein kinase C beta type
CHEMBL3045
 IC50 5.36 4.9567 4400.0 6
Protein kinase C gamma type
CHEMBL2938
 IC50 5.34 5.16 4600.0 3
Protein kinase C epsilon type
CHEMBL3582
 IC50 4.57 4.4833 27000.0 3
Protein kinase C alpha type
CHEMBL299
 IC50 4.47 4.4667 34000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C eta type IC50 = 2500.0 nM 5.6 Inhibition of Protein kinase C eta -
Protein kinase C eta type IC50 = 2800.0 nM 5.55 Inhibition of Protein kinase C eta -
Protein kinase C eta type IC50 = 2800.0 nM 5.55 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C delta type IC50 = 3800.0 nM 5.42 Inhibition of Protein kinase C delta -
Protein kinase C beta type IC50 = 4400.0 nM 5.36 Inhibition of Protein kinase C beta 1 -
Protein kinase C beta type IC50 = 4400.0 nM 5.36 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C gamma type IC50 = 4600.0 nM 5.34 Inhibition Protein kinase C gamma -
Protein kinase C gamma type IC50 = 4600.0 nM 5.34 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C delta type IC50 = 5000.0 nM 5.3 Inhibition of Protein kinase C delta -
Protein kinase C delta type IC50 = 5000.0 nM 5.3 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C beta type IC50 = 14000.0 nM 4.85 Inhibition of Protein kinase C beta 2 -
Protein kinase C beta type IC50 = 14000.0 nM 4.85 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C gamma type IC50 = 16000.0 nM 4.8 Inhibition Protein kinase C gamma -
Protein kinase C beta type IC50 = 22000.0 nM 4.66 Inhibition of Protein kinase C beta 1 -
Protein kinase C beta type IC50 = 22000.0 nM 4.66 Inhibition of Protein kinase C beta 2 -
Protein kinase C epsilon type IC50 = 27000.0 nM 4.57 Inhibition of Protein kinase C epsilon -
Protein kinase C epsilon type IC50 = 27000.0 nM 4.57 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
Protein kinase C alpha type IC50 = 34000.0 nM 4.47 Inhibition of Protein kinase C alpha -
Protein kinase C alpha type IC50 = 34000.0 nM 4.47 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C alpha type IC50 = 35000.0 nM 4.46 Inhibition of Protein kinase C alpha -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00382-4 Protein kinase C beta type 4
- 10.1016/0960-894X(95)00382-4 Protein kinase C alpha type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C gamma type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C delta type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C epsilon type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C eta type 2
- 10.1016/0960-894X(95)00382-4 Protein kinase C zeta type 2
- 10.1016/0960-894X(95)00382-4 cAMP-dependent protein kinase (PKA) 2
9003521 10.1021/jm960497g Protein kinase C beta type 2
9003521 10.1021/jm960497g Protein kinase C alpha type 1
9003521 10.1021/jm960497g Protein kinase C gamma type 1
9003521 10.1021/jm960497g Protein kinase C delta type 1
9003521 10.1021/jm960497g Protein kinase C epsilon type 1
9003521 10.1021/jm960497g Protein kinase C eta type 1
9003521 10.1021/jm960497g Protein kinase C zeta type 1
9003521 10.1021/jm960497g cAMP-dependent protein kinase catalytic subunit alpha 1

Data from ChEMBL 36 via Core Engine