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Compound Detail

CHEMBL76537

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O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76537
Phase Preclinical
Structure Type MOL
InChI Key VBBJIIXIIXRQOK-XMSQKQJNSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
3.29
ALogP
10
HBA
6
HBD
190.7
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 C28H25NO10S
MW 567.57
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.41

Activity Summary

IC50 9 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2996
 IC50 7.05 7.05 90.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 7.0 7.0 100.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.0 6.0 1000.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 5.62 5.52 2400.0 2
Protein kinase C alpha type
CHEMBL299
 IC50 5.48 5.48 3300.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.23 5.23 5900.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type IC50 = 90.0 nM 7.05 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Protein kinase C eta type IC50 = 100.0 nM 7.0 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C gamma type IC50 = 1000.0 nM 6.0 Inhibitory concentration against recombinant human Protein kinase C gamma isozym... 9003521
Protein kinase C beta type IC50 = 2400.0 nM 5.62 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C alpha type IC50 = 3300.0 nM 5.48 Inhibitory concentration against recombinant human Protein kinase C alpha isozym... 9003521
Protein kinase C beta type IC50 = 3800.0 nM 5.42 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521
Protein kinase C epsilon type IC50 = 5900.0 nM 5.23 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 7500.0 nM 5.12 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