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Compound Detail

CHEMBL419866

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O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419866
Phase Preclinical
Structure Type MOL
InChI Key WORLFHNBHSSAJQ-FQEVSTJZSA-N
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
4.05
ALogP
6
HBA
1
HBD
68.5
PSA (Ų)
0.43
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 C30H30N4O3
MW 494.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

IC50 11 meas. best 7.36
EC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.36 7.14 44.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 6.46 6.46 350.0 1
Molecular identity unknown
CHEMBL612546
 EC50 6.26 6.26 550.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 5.72 5.72 1900.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 5.66 5.66 2200.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 5.48 5.48 3300.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.46 5.46 3500.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 5.42 5.42 3800.0 1
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.96 4.96 11000.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 44.0 nM 7.36 Inhibition of Protein kinase C beta 2 8709095
Protein kinase C beta type IC50 = 120.0 nM 6.92 Inhibition of Protein kinase C beta 1 8709095
Protein kinase C eta type IC50 = 350.0 nM 6.46 Inhibition of Protein kinase C eta 8709095
Molecular identity unknown EC50 = 550.0 nM 6.26 Effective concentration for 50% inhibition of endothelial cell- based plasminoge... 8709095
Protein kinase C (PKC) IC50 = 1900.0 nM 5.72 Inhibition of rat brain Protein kinase C 8709095
Protein kinase C gamma type IC50 = 2200.0 nM 5.66 Inhibition of Protein kinase C gamma 8709095
Protein kinase C delta type IC50 = 3300.0 nM 5.48 Inhibition of Protein kinase C delta 8709095
Protein kinase C alpha type IC50 = 3500.0 nM 5.46 Inhibition of Protein kinase C alpha 8709095
Protein kinase C epsilon type IC50 = 3800.0 nM 5.42 Inhibition of Protein kinase C epsilon 8709095
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of purified mammalian brain calcium [Ca(2+)]/Calmodulin dependent kin... 8709095
Proto-oncogene tyrosine-protein kinase Src IC50 = 11000.0 nM 4.96 Inhibition of src kinase 8709095
Protein kinase C zeta type IC50 = 55000.0 nM 4.26 Inhibition of Protein kinase C zeta 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