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Compound Detail

CHEMBL5416114

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Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416114
Phase Preclinical
Structure Type MOL
InChI Key GWIFNRNAHQHJOF-FERBBOLQSA-N
Parent Compound CHEMBL5499107
Active Moiety CHEMBL5499107
6
Targets
6
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
3.85
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31ClN6O
MW 479.03
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 6 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.62 8.62 2.4 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.62 8.62 2.4 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.94 7.94 11.6 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.94 7.94 11.6 1
Cholinesterase
CHEMBL5763
 IC50 5.56 5.56 2768.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.72 4.72 19023.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 110.0 ng.hr.mL-1 Rattus norvegicus
AUC 302.0 ng.hr.mL-1 Rattus norvegicus
AUC 115.0 ng.hr.mL-1 Rattus norvegicus
AUC 316.0 ng.hr.mL-1 Rattus norvegicus
CL 311.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 465.46 nM Rattus norvegicus
Cmax 153.2 nM Rattus norvegicus
F 27.47 % Rattus norvegicus
T1/2 0.461 hr Rattus norvegicus
T1/2 1.77 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 2.41 nM 8.62 Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay 36054949
Cyclin-dependent kinase 9 IC50 = 2.41 nM 8.62 Inhibition of CDK9 (unknown origin) 38564299
CDK2/Cyclin A2 IC50 = 11.58 nM 7.94 Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay 36054949
Cyclin-dependent kinase 2 IC50 = 11.58 nM 7.94 Inhibition of CDK2 (unknown origin) 38564299
Cholinesterase IC50 = 2768.0 nM 5.56 Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for... 36054949
Acetylcholinesterase IC50 = 19023.0 nM 4.72 Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for ... 36054949

Literature References

PubMed DOI Target Context # Activities
36054949 10.1016/j.ejmech.2022.114701 ADMET 26
36054949 10.1016/j.ejmech.2022.114701 HCT-116 19
36054949 10.1016/j.ejmech.2022.114701 Unchecked 3
36054949 10.1016/j.ejmech.2022.114701 CDK9/cyclin T1 2
36054949 10.1016/j.ejmech.2022.114701 Cyclin-dependent kinase 5/CDK5 activator 1 2
36054949 10.1016/j.ejmech.2022.114701 CDK2/Cyclin A2 2
36054949 10.1016/j.ejmech.2022.114701 MCF7 1
36054949 10.1016/j.ejmech.2022.114701 Acetylcholinesterase 1
36054949 10.1016/j.ejmech.2022.114701 Cholinesterase 1
36054949 10.1016/j.ejmech.2022.114701 A549 1
36054949 10.1016/j.ejmech.2022.114701 Cyclin-dependent kinase 13/Cyclin-K 1
36054949 10.1016/j.ejmech.2022.114701 Cyclin-dependent kinase 1/cyclin B1 1
36054949 10.1016/j.ejmech.2022.114701 Cyclin-Y/Cyclin-dependent kinase 16 1
36054949 10.1016/j.ejmech.2022.114701 CDK18/Cyclin Y 1
36054949 10.1016/j.ejmech.2022.114701 CDK3/Cyclin E 1
36054949 10.1016/j.ejmech.2022.114701 SW480 1
36054949 10.1016/j.ejmech.2022.114701 CDK1/Cyclin A 1
36054949 10.1016/j.ejmech.2022.114701 CDK7/Cyclin H/MNAT1 1
36054949 10.1016/j.ejmech.2022.114701 CDK1/Cyclin E 1
36054949 10.1016/j.ejmech.2022.114701 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine