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Compound Detail

CHEMBL3980597

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CCC(C)CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980597
Phase Preclinical
Structure Type MOL
InChI Key LFQMLGQIYUNNLN-UHFFFAOYSA-N
3
Targets
20
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.75
ALogP
8
HBA
2
HBD
91.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N8O
MW 488.64
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.89

Activity Summary

IC50 20 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.64 8.485 2.3 2
Unchecked
CHEMBL612545
 IC50 8.64 6.3343 2.3 14
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.86 5.5225 1370.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.3 nM 8.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2.3 nM 8.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 2.3 nM 8.64 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 4.7 nM 8.33 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4.7 nM 8.33 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4.7 nM 8.33 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1370.0 nM 5.86 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1370.0 nM 5.86 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1370.0 nM 5.86 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2130.0 nM 5.67 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 2130.0 nM 5.67 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 2130.0 nM 5.67 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 4540.0 nM 5.34 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4540.0 nM 5.34 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4540.0 nM 5.34 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 4540.0 nM 5.34 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 6010.0 nM 5.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 6010.0 nM 5.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 6010.0 nM 5.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 6010.0 nM 5.22 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -

Data from ChEMBL 36 via Core Engine