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Compound Detail

CHEMBL4203179

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CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203179
Phase Preclinical
Structure Type MOL
InChI Key AUIRGOWAROZXCR-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
5.64
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36F2N8
MW 546.67
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1
CHEMBL3885554
 IC50 8.85 8.85 1.4 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.8 8.8 1.6 1
COLO 205
CHEMBL614561
 IC50 7.24 7.24 57.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.18 7.18 66.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.93 5.93 1180.0 1
MDA-MB-468
CHEMBL614335
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 481.4 ng.hr.mL-1 Mus musculus
AUC 495.8 ng.hr.mL-1 Mus musculus
AUC 3480.1 ng.hr.mL-1 Rattus norvegicus
AUC 5350.3 ng.hr.mL-1 Rattus norvegicus
CL 6.0 mL.min-1.g-1 Rattus norvegicus
CL 9.0 mL.min-1.g-1 Homo sapiens
CL 10.0 mL.min-1.g-1 Mus musculus
CL 15.55 mL.min-1.kg-1 Mus musculus
Cmax 291.95 nM Mus musculus
Cmax 61.28 nM Mus musculus
Cmax 547.86 nM Rattus norvegicus
Cmax 556.64 nM Rattus norvegicus
F 51.5 % Mus musculus
T1/2 5.733 hr Rattus norvegicus
T1/2 3.967 hr Homo sapiens
T1/2 3.45 hr Mus musculus
T1/2 7.9 hr Mus musculus
Vd 10.57 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 IC50 = 1.4 nM 8.85 Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as... 29459274
CDK6/cyclin D3 IC50 = 1.6 nM 8.8 Inhibition of human CDK6/Cyclin-D3 29459274
COLO 205 IC50 = 57.0 nM 7.24 Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa... 29459274
CDK9/cyclin T1 IC50 = 66.0 nM 7.18 Inhibition of human CDK9/Cyclin-T1 29459274
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1180.0 nM 5.93 Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE ass... 29459274
MDA-MB-468 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human MDA-MB-468 cells after 96 hrs by CCK8 a... 29459274

Literature References

PubMed DOI Target Context # Activities
29459274 10.1016/j.ejmech.2018.02.022 Mus musculus 12
29459274 10.1016/j.ejmech.2018.02.022 COLO 205 10
29459274 10.1016/j.ejmech.2018.02.022 ADMET 6
29459274 10.1016/j.ejmech.2018.02.022 Rattus norvegicus 4
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 1/cyclin B1 2
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 5/CDK5 activator 1 2
29459274 10.1016/j.ejmech.2018.02.022 CDK9/cyclin T1 2
29459274 10.1016/j.ejmech.2018.02.022 CDK6/cyclin D3 2
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 4 2
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 2
29459274 10.1016/j.ejmech.2018.02.022 Cyclin-dependent kinase 2/cyclin E1 1
29459274 10.1016/j.ejmech.2018.02.022 CDK2/Cyclin A2 1
29459274 10.1016/j.ejmech.2018.02.022 CDK3/Cyclin E 1
29459274 10.1016/j.ejmech.2018.02.022 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29459274 10.1016/j.ejmech.2018.02.022 MDA-MB-468 1
29459274 10.1016/j.ejmech.2018.02.022 Cytochrome P450 1A2 1
29459274 10.1016/j.ejmech.2018.02.022 Cytochrome P450 2B6 1
29459274 10.1016/j.ejmech.2018.02.022 Cytochrome P450 2C8 1
29459274 10.1016/j.ejmech.2018.02.022 Cytochrome P450 2C9 1
29459274 10.1016/j.ejmech.2018.02.022 CDK7/Cyclin H/MNAT1 1

Data from ChEMBL 36 via Core Engine