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Compound Detail

CHEMBL4085837

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CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085837
Phase Preclinical
Structure Type MOL
InChI Key VDBJPTBJJMQNOW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
4.60
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20ClN3O2
MW 429.91
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

IC50 8 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 IC50 8.74 8.74 1.8 1
Protein kinase C beta type
CHEMBL3045
 IC50 8.47 8.47 3.4 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.37 8.37 4.3 1
Protein kinase C eta type
CHEMBL3616
 IC50 8.14 8.14 7.2 1
Protein kinase C delta type
CHEMBL2996
 IC50 8.03 8.03 9.4 1
Protein kinase C theta type
CHEMBL3920
 IC50 7.92 7.365 12.0 2
PBMC
CHEMBL613107
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 1.8 nM 8.74 Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C beta type IC50 = 3.4 nM 8.47 Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C epsilon type IC50 = 4.3 nM 8.37 Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P... 28131714
Protein kinase C eta type IC50 = 7.2 nM 8.14 Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP... 28131714
Protein kinase C delta type IC50 = 9.4 nM 8.03 Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C theta type IC50 = 12.0 nM 7.92 Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
PBMC IC50 = 59.0 nM 7.23 Inhibition of human PBMC proliferation assessed as decrease in [3H]-TdR uptake a... 28131714
Protein kinase C theta type IC50 = 156.0 nM 6.81 Inhibition of PKCtheta in human Jurkat T cells assessed as reduction in anti-CD3... 28131714

Literature References

PubMed DOI Target Context # Activities
28131714 10.1016/j.bmcl.2017.01.038 Protein kinase C theta type 2
28131714 10.1016/j.bmcl.2017.01.038 No relevant target 2
28131714 10.1016/j.bmcl.2017.01.038 Protein kinase C alpha type 1
28131714 10.1016/j.bmcl.2017.01.038 Protein kinase C beta type 1
28131714 10.1016/j.bmcl.2017.01.038 Protein kinase C delta type 1
28131714 10.1016/j.bmcl.2017.01.038 Protein kinase C epsilon type 1
28131714 10.1016/j.bmcl.2017.01.038 Protein kinase C eta type 1
28131714 10.1016/j.bmcl.2017.01.038 PBMC 1

Data from ChEMBL 36 via Core Engine