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Compound Detail

CHEMBL301515

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

Basic Information

ChEMBL ID CHEMBL301515
Phase Preclinical
Structure Type MOL
InChI Key DWLMLPCWSGBXMZ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.24
ALogP
4
HBA
1
HBD
56.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O2
MW 355.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.19

Activity Summary

IC50 9 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C (PKC)
CHEMBL2094266
 IC50 6.92 6.72 120.0 2
Protein kinase C gamma type
CHEMBL3604
 IC50 6.52 6.52 300.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.24 6.24 580.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.05 6.05 890.0 1
HCT-116
CHEMBL394
 IC50 5.84 5.84 1440.0 1
NCI-H460
CHEMBL396
 IC50 5.61 5.61 2440.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL3390
 IC50 4.79 4.79 16100.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C (PKC) IC50 = 120.0 nM 6.92 Inhibition of rat brain protein kinase C(PKC) in 1%DMSO. 1732526
Protein kinase C gamma type IC50 = 300.0 nM 6.52 Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrate... 1732526
Protein kinase C (PKC) IC50 = 300.0 nM 6.52 Inhibition of rat brain protein kinase C(PKC) in 10%DMSO. 1732526
Cyclin-dependent kinase 2/cyclin E IC50 = 580.0 nM 6.24 Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 by measuring phos... 14552792
Cyclin-dependent kinase 4/cyclin D1 IC50 = 890.0 nM 6.05 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring pho... 14552792
HCT-116 IC50 = 1440.0 nM 5.84 In vitro antiproliferative activity against HCT116 ( human colon) cell line. 14552792
NCI-H460 IC50 = 2440.0 nM 5.61 In vitro antiproliferative activity against NCI-460 (human lung) cell line. 14552792
Unchecked IC50 = 16100.0 nM 4.79 Inhibition of bovine cAMP-dependent protein kinase A. 1732526
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 16100.0 nM 4.79 Inhibition of rat brain protein kinase A(PKA) in 10%DMSO. 1732526

Literature References

PubMed DOI Target Context # Activities
14552792 10.1016/s0960-894x(03)00792-3 HCT-116 2
14552792 10.1016/s0960-894x(03)00792-3 NCI-H460 2
1732526 10.1021/jm00079a024 Unchecked 2
1732526 10.1021/jm00079a024 Protein kinase C (PKC) 2
1732526 10.1021/jm00079a024 cAMP-dependent protein kinase catalytic subunit alpha 2
14552792 10.1016/s0960-894x(03)00792-3 Cyclin-dependent kinase 4/cyclin D1 1
14552792 10.1016/s0960-894x(03)00792-3 Cyclin-dependent kinase 2/cyclin E 1
14552792 10.1016/s0960-894x(03)00792-3 cAMP-dependent protein kinase (PKA) 1
1732526 10.1021/jm00079a024 Protein kinase C gamma type 1

Data from ChEMBL 36 via Core Engine