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Compound Detail

CHEMBL4449998

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449998
Phase Preclinical
Structure Type MOL
InChI Key IUYLNMPIDQAYSG-UHFFFAOYSA-N
14
Targets
20
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.55
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F2N8
MW 518.62
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.51

Activity Summary

IC50 20 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.79 8.79 1.6 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.66 8.66 2.2 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.66 8.66 2.2 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.2 8.2 6.3 2
MCF7
CHEMBL387
 IC50 7.67 7.67 21.3 1
T47D
CHEMBL614361
 IC50 7.58 7.58 26.2 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.33 7.33 47.1 2
ZR-75-1
CHEMBL614393
 IC50 7.21 7.21 61.8 1
A549
CHEMBL392
 IC50 7.12 7.12 75.1 1
COLO 205
CHEMBL614561
 IC50 6.77 6.77 171.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.63 6.63 232.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.63 6.63 232.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.54 6.54 292.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 5.93 5.93 1182.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.63 nM 8.79 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
CDK6/cyclin D3 IC50 = 2.2 nM 8.66 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 4 IC50 = 2.21 nM 8.66 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 2.21 nM 8.66 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 6.26 nM 8.2 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 6.26 nM 8.2 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
MCF7 IC50 = 21.3 nM 7.67 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
T47D IC50 = 26.2 nM 7.58 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
Cyclin-dependent kinase 9 IC50 = 47.1 nM 7.33 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 47.1 nM 7.33 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
ZR-75-1 IC50 = 61.8 nM 7.21 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
A549 IC50 = 75.1 nM 7.12 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31200237
COLO 205 IC50 = 171.0 nM 6.77 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
CDK2/Cyclin A2 IC50 = 232.0 nM 6.63 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 232.0 nM 6.63 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 232.0 nM 6.63 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 292.0 nM 6.54 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 292.0 nM 6.54 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 1182.0 nM 5.93 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 1182.0 nM 5.93 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

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