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Compound Detail

CHEMBL4078060

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CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078060
Phase Preclinical
Structure Type MOL
InChI Key KXUNYNZTSOIXMY-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

569.6
MW (Da)
5.49
ALogP
7
HBA
3
HBD
121.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32FN7O3
MW 569.64
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.23

Activity Summary

IC50 7 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.92 7.92 12.0 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 6.85 6.85 142.0 1
NCI-H1299
CHEMBL612255
 IC50 6.66 6.66 221.0 1
MCF7
CHEMBL387
 IC50 6.47 6.47 338.0 1
NCI-H460
CHEMBL396
 IC50 6.45 6.45 359.0 1
T47D
CHEMBL614361
 IC50 6.45 6.45 358.0 1
A549
CHEMBL392
 IC50 6.34 6.34 456.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 12.0 nM 7.92 Inhibition of human CDK9/CyclinT1 by enzymatic radiometric assay 28651979
CDK4/Cyclin D3 IC50 = 142.0 nM 6.85 Inhibition of human CDK4/CyclinD3 by enzymatic radiometric assay 28651979
NCI-H1299 IC50 = 221.0 nM 6.66 Growth inhibition of human H1299 cells incubated for 72 hrs by CCK8 assay 28651979
MCF7 IC50 = 338.0 nM 6.47 Growth inhibition of human MCF7 cells incubated for 72 hrs by CCK8 assay 28651979
T47D IC50 = 358.0 nM 6.45 Growth inhibition of human T47D cells incubated for 72 hrs by CCK8 assay 28651979
NCI-H460 IC50 = 359.0 nM 6.45 Growth inhibition of human H460 cells incubated for 72 hrs by CCK8 assay 28651979
A549 IC50 = 456.0 nM 6.34 Growth inhibition of human A549 cells incubated for 72 hrs by CCK8 assay 28651979

Literature References

PubMed DOI Target Context # Activities
28651979 10.1016/j.bmcl.2017.06.041 T47D 24
28651979 10.1016/j.bmcl.2017.06.041 NCI-H460 3
28651979 10.1016/j.bmcl.2017.06.041 NCI-H1299 3
28651979 10.1016/j.bmcl.2017.06.041 A549 3
28651979 10.1016/j.bmcl.2017.06.041 SiHa 2
28651979 10.1016/j.bmcl.2017.06.041 CDK4/Cyclin D3 2
28651979 10.1016/j.bmcl.2017.06.041 OVCAR-5 2
28651979 10.1016/j.bmcl.2017.06.041 HeLa 2
28651979 10.1016/j.bmcl.2017.06.041 CDK9/cyclin T1 2
28651979 10.1016/j.bmcl.2017.06.041 Cyclin-dependent kinase 5/CDK5 activator 1 2
28651979 10.1016/j.bmcl.2017.06.041 CDK3/Cyclin E 1
28651979 10.1016/j.bmcl.2017.06.041 CDK6/cyclin D3 1
28651979 10.1016/j.bmcl.2017.06.041 CDK7/Cyclin H/MNAT1 1
28651979 10.1016/j.bmcl.2017.06.041 Cyclin-dependent kinase 2/cyclin E1 1
28651979 10.1016/j.bmcl.2017.06.041 CDK12/Cyclin K 1
28651979 10.1016/j.bmcl.2017.06.041 CDK18/Cyclin Y 1
28651979 10.1016/j.bmcl.2017.06.041 4T1 1
31382120 10.1016/j.ejmech.2019.07.044 Vascular endothelial growth factor receptor 2 1
28651979 10.1016/j.bmcl.2017.06.041 CDK2/Cyclin A2 1
28651979 10.1016/j.bmcl.2017.06.041 Cyclin-dependent kinase 1/cyclin B1 1

Data from ChEMBL 36 via Core Engine