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Compound Detail

CHEMBL5079342

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CC(=O)N1CCN(c2ccc(F)c(Nc3cc4nc([C@](C)(O)C5CCN(C)CC5)ccc4cn3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079342
Phase Preclinical
Structure Type MOL
InChI Key BXQKMGAINGBZAW-MUUNZHRXSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
3.73
ALogP
7
HBA
2
HBD
84.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35FN6O2
MW 506.63
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.26

Activity Summary

IC50 7 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.57 8.5 2.7 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.52 6.52 303.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.48 6.48 334.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.28 6.28 523.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.15 6.15 701.0 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 = 2.7 nM 8.57 Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p2... 35143203
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.7 nM 8.43 Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 ce... 35143203
CDK2/Cyclin A2 IC50 = 303.0 nM 6.52 Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/Cy... 35143203
CDK7/Cyclin H/MNAT1 IC50 = 334.0 nM 6.48 Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/Cy... 35143203
CDK9/cyclin T1 IC50 = 523.0 nM 6.28 Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ Hi... 35143203
CDK6/cyclin D3 IC50 = 701.0 nM 6.15 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 Cyclin-dependent kinase 5/CDK5 activator 1 2
35143203 10.1021/acs.jmedchem.1c02069 CDK2/Cyclin A2 1
35143203 10.1021/acs.jmedchem.1c02069 Unchecked 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