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Compound Detail

CHEMBL4102228

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CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102228
Phase Preclinical
Structure Type MOL
InChI Key HODOOWOVFQSXBB-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
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 -0.43

Activity Summary

IC50 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C alpha type
CHEMBL299
 IC50 9.3 9.3 0.5 1
Protein kinase C beta type
CHEMBL3045
 IC50 9.15 9.15 0.7 1
Protein kinase C epsilon type
CHEMBL3582
 IC50 6.74 6.74 182.0 1
Protein kinase C theta type
CHEMBL3920
 IC50 6.67 6.41 216.0 2
Protein kinase C delta type
CHEMBL2996
 IC50 6.52 6.52 303.0 1
Protein kinase C eta type
CHEMBL3616
 IC50 6.5 6.5 316.0 1
PBMC
CHEMBL613107
 IC50 6.39 6.39 406.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C alpha type IC50 = 0.5 nM 9.3 Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C beta type IC50 = 0.7 nM 9.15 Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C epsilon type IC50 = 182.0 nM 6.74 Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P... 28131714
Protein kinase C theta type IC50 = 216.0 nM 6.67 Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C delta type IC50 = 303.0 nM 6.52 Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]A... 28131714
Protein kinase C eta type IC50 = 316.0 nM 6.5 Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP... 28131714
PBMC IC50 = 406.0 nM 6.39 Inhibition of human PBMC proliferation assessed as decrease in [3H]-TdR uptake a... 28131714
Protein kinase C theta type IC50 = 708.0 nM 6.15 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 Unchecked 8
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