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Compound Detail

CHEMBL4445727

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CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445727
Phase Preclinical
Structure Type MOL
InChI Key JNZTWAOEOYBNNP-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
4.16
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30F2N8
MW 492.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.55

Activity Summary

IC50 14 meas. best 8.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.63 8.63 2.4 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.63 8.63 2.4 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.25 8.25 5.7 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.25 8.25 5.7 2
T47D
CHEMBL614361
 IC50 7.82 7.82 15.2 1
MCF7
CHEMBL387
 IC50 7.63 7.63 23.2 1
ZR-75-1
CHEMBL614393
 IC50 7.09 7.09 80.5 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.45 6.45 358.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.45 6.45 358.0 1
COLO 205
CHEMBL614561
 IC50 6.42 6.42 383.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 2.35 nM 8.63 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 2.35 nM 8.63 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 2.35 nM 8.63 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 5.67 nM 8.25 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 5.67 nM 8.25 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 5.67 nM 8.25 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
T47D IC50 = 15.2 nM 7.82 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
MCF7 IC50 = 23.2 nM 7.63 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 80.5 nM 7.09 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
CDK2/Cyclin A2 IC50 = 358.0 nM 6.45 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 358.0 nM 6.45 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 358.0 nM 6.45 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
COLO 205 IC50 = 383.0 nM 6.42 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
A549 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31200237

Literature References

PubMed DOI Target Context # Activities
31200237 10.1016/j.ejmech.2019.06.005 CDK4/Cyclin D3 1
31200237 10.1016/j.ejmech.2019.06.005 CDK6/cyclin D3 1
31200237 10.1016/j.ejmech.2019.06.005 CDK2/Cyclin A2 1
31200237 10.1016/j.ejmech.2019.06.005 MCF7 1
31200237 10.1016/j.ejmech.2019.06.005 T47D 1
31200237 10.1016/j.ejmech.2019.06.005 ZR-75-1 1
31200237 10.1016/j.ejmech.2019.06.005 COLO 205 1
31200237 10.1016/j.ejmech.2019.06.005 A549 1

Data from ChEMBL 36 via Core Engine