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Compound Detail

CHEMBL55394

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Cn1cc(C2=C(c3cn(C4CCN(CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55394
Phase Preclinical
Structure Type MOL
InChI Key VYXIZKJRRNWQAK-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.75
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O2
MW 478.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.47

Activity Summary

IC50 11 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 8.0 7.76 10.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 7.3 7.3 50.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 6.52 6.52 300.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.52 6.52 300.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.4 6.4 400.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.4 6.4 400.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.05 6.05 900.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 5.05 5.05 9000.0 1
CaM kinase II
CHEMBL2097164
 IC50 4.6 4.6 25000.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibition of Protein kinase C beta 2 12749884
Protein kinase C beta type IC50 = 30.0 nM 7.52 Inhibition of Protein kinase C beta 1 12749884
Protein kinase C eta type IC50 = 50.0 nM 7.3 Inhibition of Protein kinase C eta 12749884
Protein kinase C alpha type IC50 = 300.0 nM 6.52 Inhibition of Protein kinase C alpha 12749884
Protein kinase C (PKC) IC50 = 300.0 nM 6.52 Inhibition of purified rat brain protein kinase C (RB-PKC) 12749884
Protein kinase C gamma type IC50 = 400.0 nM 6.4 Inhibition of Protein kinase C gamma 12749884
Protein kinase C delta type IC50 = 400.0 nM 6.4 Inhibition of Protein kinase C delta 12749884
Protein kinase C epsilon type IC50 = 900.0 nM 6.05 Inhibition of Protein kinase C epsilon 12749884
Protein kinase C zeta type IC50 = 9000.0 nM 5.05 Inhibition of Protein kinase C zeta 12749884
CaM kinase II IC50 = 25000.0 nM 4.6 Inhibition of purified mammalian brain [Ca(2+)]/Calmodulin dependent kinase 12749884
Proto-oncogene tyrosine-protein kinase Src IC50 = 68000.0 nM 4.17 Inhibition of Src protein tyrosine kinase 12749884

Literature References

PubMed DOI Target Context # Activities
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C beta type 2
12749884 10.1016/s0960-894x(03)00286-5 Unchecked 2
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C alpha type 1
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C gamma type 1
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C delta type 1
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C epsilon type 1
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C zeta type 1
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C eta type 1
12749884 10.1016/s0960-894x(03)00286-5 CaM kinase II 1
12749884 10.1016/s0960-894x(03)00286-5 Proto-oncogene tyrosine-protein kinase Src 1
12749884 10.1016/s0960-894x(03)00286-5 Protein kinase C (PKC) 1

Data from ChEMBL 36 via Core Engine