Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4095226

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095226
Phase Preclinical
Structure Type MOL
InChI Key GJYYBRPTBQFCBQ-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
3.41
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12FN5
MW 305.32
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.89

Activity Summary

IC50 13 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.26 8.26 5.5 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.26 8.26 5.5 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.62 7.62 24.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.62 7.62 24.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.22 6.22 600.0 1
SH-SY5Y
CHEMBL614910
 IC50 6.1 6.1 800.0 1
4T1
CHEMBL612589
 IC50 5.51 5.51 3120.0 1
BT-549
CHEMBL614072
 IC50 5.3 5.3 5000.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.16 5.16 7000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.05 5.05 9000.0 1
T47D
CHEMBL614361
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 437.1 ng.hr.mL-1 Mus musculus
AUC 243.5 ng.hr.mL-1 Mus musculus
AUC 794.6 ng.hr.mL-1 Mus musculus
AUC 504.3 ng.hr.mL-1 Mus musculus
CL 51.67 mL.min-1.kg-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Mus musculus
T1/2 2.5 hr Mus musculus
T1/2 4.4 hr Mus musculus
Vd 11.3 L.kg-1 Mus musculus
Vd 63.6 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 5.5 nM 8.26 Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after... 29144137
Cyclin-dependent kinase 2 IC50 = 5.5 nM 8.26 Inhibition of CDK2 (unknown origin) 38885173
CDK9/cyclin T1 IC50 = 24.0 nM 7.62 Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as su... 29144137
Cyclin-dependent kinase 9 IC50 = 24.0 nM 7.62 Inhibition of CDK9 (unknown origin) 38885173
HCT-116 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 29144137
MCF7 IC50 = 600.0 nM 6.22 Antiproliferative activity against human MCF7 cells 29144137
SH-SY5Y IC50 = 800.0 nM 6.1 Antiproliferative activity against human SH-SY5Y cells after 24 hrs by MTT assay 29144137
4T1 IC50 = 3120.0 nM 5.51 Antiproliferative activity against mouse 4T1 cells after 24 hrs by MTT assay 29144137
BT-549 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human BT549 cells 29144137
MDA-MB-468 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human MDA-MB-468 cells 29144137
MDA-MB-231 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human MDA-MB-231 cells 29144137
T47D IC50 = 10000.0 nM 5.0 Antiproliferative activity against human T47D cells after 72 hrs by SRB assay 29144137
Unchecked IC50 = 20000.0 nM 4.7 Antiproliferative activity against HEK cells 29144137

Literature References

PubMed DOI Target Context # Activities
29144137 10.1021/acs.jmedchem.7b00663 Mus musculus 30
29144137 10.1021/acs.jmedchem.7b00663 Plasma 11
29144137 10.1021/acs.jmedchem.7b00663 No relevant target 4
29144137 10.1021/acs.jmedchem.7b00663 Ehrlich 3
29144137 10.1021/acs.jmedchem.7b00663 4T1 3
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase PLK1 2
29144137 10.1021/acs.jmedchem.7b00663 Mitogen-activated protein kinase 10 2
29144137 10.1021/acs.jmedchem.7b00663 Tyrosine-protein kinase JAK3 2
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase Chk1 2
29144137 10.1021/acs.jmedchem.7b00663 Protein-tyrosine kinase 6 2
29144137 10.1021/acs.jmedchem.7b00663 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
29144137 10.1021/acs.jmedchem.7b00663 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
29144137 10.1021/acs.jmedchem.7b00663 Vascular endothelial growth factor receptor 1 2
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase Sgk1 2
29144137 10.1021/acs.jmedchem.7b00663 Ribosomal protein S6 kinase beta-1 2
29144137 10.1021/acs.jmedchem.7b00663 CDK2/Cyclin A2 2
29144137 10.1021/acs.jmedchem.7b00663 Insulin receptor-related protein 2
29144137 10.1021/acs.jmedchem.7b00663 Glycogen synthase kinase-3 beta 2
29144137 10.1021/acs.jmedchem.7b00663 Aurora kinase A 2
29144137 10.1021/acs.jmedchem.7b00663 CDK9/cyclin T1 2

Data from ChEMBL 36 via Core Engine