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Compound Detail

CHEMBL328229

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O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328229
Phase Preclinical
Structure Type MOL
InChI Key RIXHNSFDUIBDSB-QHCPKHFHSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
4.74
ALogP
6
HBA
2
HBD
77.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30N4O3
MW 530.63
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.21

Activity Summary

IC50 10 meas. best 6.51
EC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 6.51 6.495 310.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 5.6 5.6 2500.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 5.38 5.38 4200.0 1
Molecular identity unknown
CHEMBL612546
 EC50 5.37 5.37 4300.0 1
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4400.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.2 5.2 6300.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 5.19 5.19 6500.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 5.11 5.11 7800.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 4.27 4.27 54000.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 310.0 nM 6.51 Inhibition of Protein kinase C beta 2 8709095
Protein kinase C beta type IC50 = 330.0 nM 6.48 Inhibition of Protein kinase C beta 1 8709095
Protein kinase C eta type IC50 = 2500.0 nM 5.6 Inhibition of Protein kinase C eta 8709095
Protein kinase C (PKC) IC50 = 4200.0 nM 5.38 Inhibition of rat brain Protein kinase C 8709095
Molecular identity unknown EC50 = 4300.0 nM 5.37 Effective concentration for 50% inhibition of endothelial cell- based plasminoge... 8709095
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of purified mammalian brain calcium [Ca(2+)]/Calmodulin dependent kin... 8709095
Protein kinase C alpha type IC50 = 6300.0 nM 5.2 Inhibition of Protein kinase C alpha 8709095
Protein kinase C gamma type IC50 = 6500.0 nM 5.19 Inhibition of Protein kinase C gamma 8709095
Protein kinase C delta type IC50 = 7800.0 nM 5.11 Inhibition of Protein kinase C delta 8709095
Protein kinase C zeta type IC50 = 54000.0 nM 4.27 Inhibition of Protein kinase C zeta 8709095
Protein kinase C epsilon type IC50 = 57000.0 nM 4.24 Inhibition of Protein kinase C epsilon 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