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Compound Detail

CHEMBL5080866

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CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080866
Phase Preclinical
Structure Type MOL
InChI Key LUWQTRGZKXLDSO-AREMUKBSSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
3.90
ALogP
7
HBA
2
HBD
73.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32FN5O2
MW 465.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.31

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 9.7 9.22 0.2 2
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 7.14 7.14 73.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.86 6.86 138.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.71 6.71 194.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.61 6.61 245.0 1
HEK-293T
CHEMBL3706568
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 0.2 nM 9.7 Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 ce... 35143203
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1.8 nM 8.74 Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p2... 35143203
CDK7/Cyclin H/MNAT1 IC50 = 73.0 nM 7.14 Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/Cy... 35143203
CDK9/cyclin T1 IC50 = 138.0 nM 6.86 Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ Hi... 35143203
CDK2/Cyclin A2 IC50 = 194.0 nM 6.71 Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/Cy... 35143203
CDK6/cyclin D3 IC50 = 245.0 nM 6.61 Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/Cy... 35143203
HEK-293T IC50 = 6400.0 nM 5.19 Antiproliferative activity against human HEK293T cells assessed as cell growth i... 35143203

Literature References

PubMed DOI Target Context # Activities
35143203 10.1021/acs.jmedchem.1c02069 Unchecked 4
35143203 10.1021/acs.jmedchem.1c02069 Cyclin-dependent kinase 5/CDK5 activator 1 2
35143203 10.1021/acs.jmedchem.1c02069 CDK2/Cyclin A2 1
35143203 10.1021/acs.jmedchem.1c02069 CDK6/cyclin D3 1
35143203 10.1021/acs.jmedchem.1c02069 CDK7/Cyclin H/MNAT1 1
35143203 10.1021/acs.jmedchem.1c02069 CDK9/cyclin T1 1
35143203 10.1021/acs.jmedchem.1c02069 HEK-293T 1

Data from ChEMBL 36 via Core Engine