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Compound Detail

CHEMBL52654

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CN1CCC(n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52654
Phase Preclinical
Structure Type MOL
InChI Key HCJOTKSJPHFVJC-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.96
ALogP
4
HBA
2
HBD
70.1
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 -0.16

Activity Summary

IC50 13 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 7.85 10.0 2
Protein kinase C eta type
CHEMBL3616
 IC50 7.4 7.4 40.0 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 7.3 7.3 50.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 6.7 6.7 200.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 6.7 6.7 200.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 6.4 6.4 400.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 6.3 6.3 500.0 1
CaM kinase II
CHEMBL2097164
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.4 4.72 4000.0 2
Protein kinase C zeta type
CHEMBL3438
 IC50 5.3 5.3 5000.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.08 4.08 83000.0 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 = 20.0 nM 7.7 Inhibition of Protein kinase C beta 1 12749884
Protein kinase C eta type IC50 = 40.0 nM 7.4 Inhibition of Protein kinase C eta 12749884
Protein kinase C epsilon type IC50 = 50.0 nM 7.3 Inhibition of Protein kinase C epsilon 12749884
Protein kinase C alpha type IC50 = 200.0 nM 6.7 Inhibition of Protein kinase C alpha 12749884
Protein kinase C (PKC) IC50 = 200.0 nM 6.7 Inhibition of purified rat brain protein kinase C (RB-PKC) 12749884
Protein kinase C delta type IC50 = 400.0 nM 6.4 Inhibition of Protein kinase C delta 12749884
Protein kinase C gamma type IC50 = 500.0 nM 6.3 Inhibition of Protein kinase C gamma 12749884
CaM kinase II IC50 = 3000.0 nM 5.52 Inhibition of purified mammalian brain [Ca(2+)]/Calmodulin dependent kinase 12749884
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of cAMP dependent protein kinase catalytic subunit of bovine heart 12749884
Protein kinase C zeta type IC50 = 5000.0 nM 5.3 Inhibition of Protein kinase C zeta 12749884
Proto-oncogene tyrosine-protein kinase Src IC50 = 83000.0 nM 4.08 Inhibition of Src protein tyrosine kinase 12749884
Unchecked IC50 = 91000.0 nM 4.04 Inhibition of purified rat brain casein kinase II 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