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Compound Detail

CHEMBL3920345

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O=C1NCC2(CCCC2)n2c1cc1cnc(Nc3ccc(N4CCOCC4)nn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3920345
Phase Preclinical
Structure Type MOL
InChI Key NLHJLMBCNCNHRL-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
1.81
ALogP
9
HBA
2
HBD
110.1
PSA (Ų)
0.66
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 C21H24N8O2
MW 420.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.7 6.54 2.0 7
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.73 5.685 1880.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 4.3 4.3 50500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 2.0 nM 8.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2.0 nM 8.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2.0 nM 8.7 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1880.0 nM 5.73 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1880.0 nM 5.73 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1880.0 nM 5.73 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 2280.0 nM 5.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2280.0 nM 5.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2280.0 nM 5.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2280.0 nM 5.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50500.0 nM 4.3 Biological Activity: Kinase enzymatic reactions were performed in 384-well micro... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50500.0 nM 4.3 Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well mi... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50500.0 nM 4.3 Biological Activity Assay: For the measurement of CDK2/cyclinE activity, enzyme ... -

Data from ChEMBL 36 via Core Engine