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Compound Detail

CHEMBL306623

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CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306623
Phase Preclinical
Structure Type MOL
InChI Key DKOCZDDCSUQYTF-AGVRXMCOSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

599.6
MW (Da)
1.97
ALogP
11
HBA
6
HBD
224.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25NO12S
MW 599.57
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.33

Activity Summary

IC50 8 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 IC50 7.46 7.46 35.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 7.21 7.21 62.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.48 6.47 330.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 6.4 6.4 400.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.04 6.04 910.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.89 5.89 1300.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type IC50 = 35.0 nM 7.46 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C eta type IC50 = 62.0 nM 7.21 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C beta type IC50 = 330.0 nM 6.48 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C beta type IC50 = 350.0 nM 6.46 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C gamma type IC50 = 400.0 nM 6.4 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C alpha type IC50 = 910.0 nM 6.04 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C epsilon type IC50 = 1300.0 nM 5.89 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 4500.0 nM 5.35 Inhibitory concentration against recombinant human cAMP-dependent Protein kinase... 9003521

Literature References

PubMed DOI Target Context # Activities
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