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Compound Detail

CHEMBL3919361

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O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919361
Phase Preclinical
Structure Type MOL
InChI Key KPEABKWUJCTBRM-UHFFFAOYSA-N
4
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.27
ALogP
9
HBA
2
HBD
100.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N8O2
MW 516.65
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.97

Activity Summary

IC50 17 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 9.18 9.165 0.7 2
Unchecked
CHEMBL612545
 IC50 9.18 7.42 0.7 10
Cyclin-dependent kinase 2
CHEMBL301
 IC50 9.07 7.455 0.9 4
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.655 nM 9.18 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 0.655 nM 9.18 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 0.7 nM 9.15 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 0.7 nM 9.15 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 0.7 nM 9.15 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 0.857 nM 9.07 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1.46 nM 8.84 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.46 nM 8.84 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
CDK6/cyclin D3 IC50 = 5.99 nM 8.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 5.99 nM 8.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 857.0 nM 6.07 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 857.0 nM 6.07 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 857.0 nM 6.07 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1460.0 nM 5.84 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1460.0 nM 5.84 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1460.0 nM 5.84 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1460.0 nM 5.84 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -

Data from ChEMBL 36 via Core Engine