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Compound Detail

CHEMBL4649135

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CCn1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649135
Phase Preclinical
Structure Type MOL
InChI Key HVFVQLFPRQYJTR-ZDUSSCGKSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.35
ALogP
8
HBA
3
HBD
107.8
PSA (Ų)
0.39
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 C22H26F2N8O
MW 456.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.85 7.2767 14.0 3
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.49 6.49 321.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.96 5.96 1090.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 12 IC50 = 14.0 nM 7.85 Inhibition of GST-tagged recombinant human CDK12 (696 to 1082 residues) expresse... 37731700
Cyclin-dependent kinase 12 IC50 = 103.0 nM 6.99 Inhibition of CDK12 (unknown origin) in presence of high ATP 35868123
Cyclin-dependent kinase 12 IC50 = 103.0 nM 6.99 Inhibition of GST-tagged recombinant human CDK12 (696 to 1082 residues) expresse... 37731700
Cyclin-dependent kinase 2 IC50 = 321.0 nM 6.49 Inhibition of CDK2 (unknown origin) in presence of high ATP 30639897
Cyclin-dependent kinase 2 IC50 = 321.0 nM 6.49 Inhibition of full length recombinant human CDK2 expressed in Insect cell in pre... 37731700
Cyclin-dependent kinase 9 IC50 = 1090.0 nM 5.96 Inhibition of CDK9 (unknown origin) in presence of high ATP 30639897
Cyclin-dependent kinase 9 IC50 = 1090.0 nM 5.96 Inhibition of full length recombinant human CDK9 expressed in Insect cell in pre... 37731700
Cyclin-dependent kinase 1 IC50 = 28600.0 nM 4.54 Inhibition of full length recombinant human CDK1 expressed in Insect cell in pre... 37731700

Literature References

PubMed DOI Target Context # Activities
37731700 10.1039/d3md00004d Cyclin-dependent kinase 12 2
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 1 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 7 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 2 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 9 1
35868123 10.1016/j.ejmech.2022.114603 Cyclin-dependent kinase 12 1
37731700 10.1039/d3md00004d Cyclin-dependent kinase 9 1
37731700 10.1039/d3md00004d Cyclin-dependent kinase 7 1
37731700 10.1039/d3md00004d Cyclin-dependent kinase 2 1
37731700 10.1039/d3md00004d Cyclin-dependent kinase 1 1

Data from ChEMBL 36 via Core Engine