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Compound Detail

CHEMBL3920205

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CC1CCN(C2CCN(c3ccc(Nc4ncc5cc6n(c5n4)C4(CCCCC4)CNC6=O)nc3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3920205
Phase Preclinical
Structure Type MOL
InChI Key XANUTEQSZWRXHI-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
4.28
ALogP
8
HBA
2
HBD
91.2
PSA (Ų)
0.54
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 C29H38N8O
MW 514.68
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 9.0 6.8814 1.0 7
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.13 6.05 738.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1.0 nM 9.0 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.0 nM 9.0 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1.0 nM 9.0 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 738.0 nM 6.13 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 738.0 nM 6.13 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 738.0 nM 6.13 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1070.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1070.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1070.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1070.0 nM 5.97 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -

Data from ChEMBL 36 via Core Engine