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Compound Detail

CHEMBL55788

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Cn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55788
Phase Preclinical
Structure Type MOL
InChI Key RELJBNLDXPSLLS-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.62
ALogP
5
HBA
2
HBD
68.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N4O2
MW 424.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.12

Activity Summary

IC50 12 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 7.52 7.52 30.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 6.7 6.7 200.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.52 6.52 300.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 6.4 6.4 400.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.4 6.4 400.0 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
 IC50 6.19 6.19 640.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
CaM kinase II
CHEMBL2097164
 IC50 5.7 5.7 2000.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 5.7 5.7 2000.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 30.0 nM 7.52 Inhibition of Protein kinase C beta 1 12749884
Protein kinase C beta type IC50 = 30.0 nM 7.52 Inhibition of Protein kinase C beta 2 12749884
Protein kinase C eta type IC50 = 200.0 nM 6.7 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 delta type IC50 = 400.0 nM 6.4 Inhibition of Protein kinase C delta 12749884
Protein kinase C (PKC) IC50 = 400.0 nM 6.4 Inhibition of purified rat brain protein kinase C (RB-PKC) 12749884
Calcium/calmodulin-dependent protein kinase type II subunit delta IC50 = 640.0 nM 6.19 Inhibition of CaMK2delta 18334295
Protein kinase C epsilon type IC50 = 1000.0 nM 6.0 Inhibition of Protein kinase C epsilon 12749884
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of cAMP dependent protein kinase catalytic subunit of bovine heart 12749884
Protein kinase C gamma type IC50 = 2000.0 nM 5.7 Inhibition of Protein kinase C gamma 12749884
CaM kinase II IC50 = 2000.0 nM 5.7 Inhibition of purified mammalian brain [Ca(2+)]/Calmodulin dependent kinase 12749884
Protein kinase C zeta type IC50 = 4000.0 nM 5.4 Inhibition of Protein kinase C zeta 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
18334295 10.1016/j.bmcl.2008.02.058 Calcium/calmodulin-dependent protein kinase type II subunit delta 1

Data from ChEMBL 36 via Core Engine