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Compound Detail

CHEMBL311543

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CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311543
Phase Preclinical
Structure Type MOL
InChI Key ZEYTZKVCOZMUKL-KRWDZBQOSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
3.17
ALogP
6
HBA
2
HBD
77.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O3
MW 454.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 0.06

Activity Summary

IC50 11 meas. best 8.3
EC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 8.3 8.3 5.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 7.51 7.51 31.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 6.8 6.8 160.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.77 6.77 170.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.62 6.62 240.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.62 6.62 240.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.57 6.57 270.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.66 4.985 2200.0 2
Protein kinase C zeta type
CHEMBL3438
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 5.0 nM 8.3 Inhibition of Protein kinase C beta 1 8709095
Protein kinase C beta type IC50 = 5.0 nM 8.3 Inhibition of Protein kinase C beta 2 8709095
Protein kinase C eta type IC50 = 31.0 nM 7.51 Inhibition of Protein kinase C eta 8709095
Protein kinase C (PKC) IC50 = 160.0 nM 6.8 Inhibition of rat brain Protein kinase C 8709095
Protein kinase C delta type IC50 = 170.0 nM 6.77 Inhibition of Protein kinase C delta 8709095
Molecular identity unknown EC50 = 240.0 nM 6.62 Effective concentration for 50% inhibition of endothelial cell- based plasminoge... 8709095
Protein kinase C alpha type IC50 = 240.0 nM 6.62 Inhibition of Protein kinase C alpha 8709095
Protein kinase C gamma type IC50 = 270.0 nM 6.57 Inhibition of Protein kinase C gamma 8709095
Protein kinase C epsilon type IC50 = 1100.0 nM 5.96 Inhibition of Protein kinase C epsilon 8709095
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of purified mammalian brain calcium [Ca(2+)]/Calmodulin dependent kin... 8709095
Protein kinase C zeta type IC50 = 22000.0 nM 4.66 Inhibition of Protein kinase C zeta 8709095
Unchecked IC50 = 49000.0 nM 4.31 Inhibition of Bovine heart cAMP-dependent protein kinase 8709095

Literature References

PubMed DOI Target Context # Activities
8709095 10.1021/jm950588y Unchecked 4
8709095 10.1021/jm950588y Protein kinase C beta type 2
8709095 10.1021/jm950588y Protein kinase C alpha type 1
8709095 10.1021/jm950588y Protein kinase C gamma type 1
8709095 10.1021/jm950588y Protein kinase C delta type 1
8709095 10.1021/jm950588y Protein kinase C epsilon type 1
8709095 10.1021/jm950588y Protein kinase C zeta type 1
8709095 10.1021/jm950588y Protein kinase C eta type 1
8709095 10.1021/jm950588y Proto-oncogene tyrosine-protein kinase Src 1
8709095 10.1021/jm950588y Protein kinase C (PKC) 1
8709095 10.1021/jm950588y Molecular identity unknown 1
8709095 10.1021/jm950588y ADMET 1

Data from ChEMBL 36 via Core Engine