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Compound Detail

CHEMBL4286100

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CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286100
Phase Preclinical
Structure Type MOL
InChI Key FOLRMJVSUYSNKR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.62
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31F2N7
MW 503.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 8.55 8.55 2.8 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.8 7.7933 16.0 3
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.75 7.75 18.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.94 5.94 1160.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 5.94 5.94 1160.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2109.0 ng.hr.mL-1 Rattus norvegicus
AUC 842.0 ng.hr.mL-1 Rattus norvegicus
AUC 2232.0 ng.hr.mL-1 Rattus norvegicus
AUC 1365.0 ng.hr.mL-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 139.79 nM Rattus norvegicus
F 16.0 % Rattus norvegicus
T1/2 7.0 hr Rattus norvegicus
T1/2 9.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 2.83 nM 8.55 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 16.0 nM 7.8 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 16.2 nM 7.79 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 16.2 nM 7.79 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 18.0 nM 7.75 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK1/Cyclin A IC50 = 1160.0 nM 5.94 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 1160.0 nM 5.94 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1160.0 nM 5.94 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -

Literature References

PubMed DOI Target Context # Activities
29247857 10.1016/j.ejmech.2017.12.003 Rattus norvegicus 10
29247857 10.1016/j.ejmech.2017.12.003 Unchecked 1
29247857 10.1016/j.ejmech.2017.12.003 CDK1/Cyclin A 1
29247857 10.1016/j.ejmech.2017.12.003 Cyclin-dependent kinase 4/cyclin D1 1
29247857 10.1016/j.ejmech.2017.12.003 CDK6/cyclin D3 1

Data from ChEMBL 36 via Core Engine