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Compound Detail

CHEMBL4542247

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542247
Phase Preclinical
Structure Type MOL
InChI Key SPKWRLBKVPRPMT-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.65
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
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 -1.20

Activity Summary

IC50 22 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 9.04 9.04 0.9 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.85 8.85 1.4 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.8 8.8 1.6 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.73 8.73 1.8 1
T47D
CHEMBL614361
 IC50 8.0 8.0 10.1 1
ZR-75-1
CHEMBL614393
 IC50 7.93 7.93 11.8 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.79 7.79 16.3 2
MCF7
CHEMBL387
 IC50 7.68 7.68 21.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.55 7.55 28.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.53 7.53 29.8 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.48 7.48 33.3 2
COLO 205
CHEMBL614561
 IC50 7.15 7.15 70.8 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.02 7.02 95.9 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.55 6.55 284.0 2
A549
CHEMBL392
 IC50 6.53 6.53 298.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 0.91 nM 9.04 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 4 IC50 = 0.91 nM 9.04 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.41 nM 8.85 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.41 nM 8.85 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 1.6 nM 8.8 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
CDK4/Cyclin D3 IC50 = 1.84 nM 8.73 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
T47D IC50 = 10.1 nM 8.0 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 11.8 nM 7.93 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 2 IC50 = 16.3 nM 7.79 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 16.3 nM 7.79 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
MCF7 IC50 = 21.0 nM 7.68 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
Cyclin-dependent kinase 9 IC50 = 28.0 nM 7.55 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 28.0 nM 7.55 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 29.8 nM 7.53 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 5 IC50 = 33.3 nM 7.48 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 33.3 nM 7.48 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
COLO 205 IC50 = 70.8 nM 7.15 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 7 IC50 = 95.9 nM 7.02 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 95.9 nM 7.02 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 284.0 nM 6.55 LANCE Ultra ULight 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