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Compound Detail

CHEMBL3892888

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O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCC(C(F)(F)F)CC5)CC4)cn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892888
Phase Preclinical
Structure Type MOL
InChI Key JKTDPJGOPWGJLD-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

582.7
MW (Da)
5.22
ALogP
8
HBA
2
HBD
91.2
PSA (Ų)
0.44
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37F3N8O
MW 582.68
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.92

Activity Summary

IC50 10 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 9.05 9.05 0.9 1
Unchecked
CHEMBL612545
 IC50 9.05 6.3429 0.9 7
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.74 5.34 1840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 0.9 nM 9.05 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 0.9 nM 9.05 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 0.9 nM 9.05 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 1840.0 nM 5.74 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1840.0 nM 5.74 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 1840.0 nM 5.74 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Cyclin-dependent kinase 2 IC50 = 11600.0 nM 4.94 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 11600.0 nM 4.94 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 11600.0 nM 4.94 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -
Unchecked IC50 = 11600.0 nM 4.94 Caliper Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1,... -

Data from ChEMBL 36 via Core Engine