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Compound Detail

CHEMBL4207796

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCF)C5)ncc3F)cc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207796
Phase Preclinical
Structure Type MOL
InChI Key GZAGBRPFBCDRDL-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
5.13
ALogP
7
HBA
1
HBD
71.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N7
MW 481.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 9 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.76 8.76 1.7 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.57 8.57 2.7 2
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1
CHEMBL3885554
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.65 7.65 22.5 2
COLO 205
CHEMBL614561
 IC50 6.06 6.06 870.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.63 5.63 2353.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.72 nM 8.76 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.72 nM 8.76 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 2.67 nM 8.57 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 2.67 nM 8.57 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 IC50 = 10.0 nM 8.0 Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as... 29459274
Cyclin-dependent kinase 2 IC50 = 22.5 nM 7.65 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 22.5 nM 7.65 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
COLO 205 IC50 = 870.0 nM 6.06 Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa... 29459274
Cyclin-dependent kinase 1/cyclin B1 IC50 = 2353.0 nM 5.63 Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE ass... 29459274

Literature References

PubMed DOI Target Context # Activities
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 1
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 1/cyclin B1 1
29459274 10.1016/j.ejmech.2018.02.022 COLO 205 1
29459274 10.1016/j.ejmech.2018.02.022 CDK4/CDK1 1

Data from ChEMBL 36 via Core Engine