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Compound Detail

CHEMBL1086811

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O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086811
Phase Preclinical
Structure Type MOL
InChI Key WCDJQIUXUOOJFW-UJZLGWIISA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

356.7
MW (Da)
3.22
ALogP
6
HBA
3
HBD
116.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9ClN4O4
MW 356.73
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

IC50 9 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.63 7.63 23.5 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.71 6.71 195.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.48 6.48 330.0 1
MCF7
CHEMBL387
 IC50 6.29 6.29 510.0 1
K562
CHEMBL385
 IC50 6.25 6.25 560.0 1
KB
CHEMBL398
 IC50 5.96 5.96 1110.0 1
SNU-638
CHEMBL614935
 IC50 5.94 5.94 1160.0 1
HT-1080
CHEMBL614580
 IC50 5.9 5.9 1250.0 1
A549
CHEMBL392
 IC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 23.5 nM 7.63 Inhibition of CDK2/cyclin E 20361800
Cyclin-dependent kinase 1/cyclin B1 IC50 = 195.0 nM 6.71 Inhibition of CDK1/cyclin B after 40 mins by liquid scintillation counting 20361800
NON-PROTEIN TARGET IC50 = 330.0 nM 6.48 Antiproliferative activity against human HT116 cells after 3 days by SRB assay 20361800
MCF7 IC50 = 510.0 nM 6.29 Antiproliferative activity against human MCF7 cells after 3 days by SRB assay 20361800
K562 IC50 = 560.0 nM 6.25 Antiproliferative activity against human K562 cells after 3 days by SRB assay 20361800
KB IC50 = 1110.0 nM 5.96 Antiproliferative activity against human KB cells after 3 days by SRB assay 20361800
SNU-638 IC50 = 1160.0 nM 5.94 Antiproliferative activity against human SNU638 cells after 3 days by SRB assay 20361800
HT-1080 IC50 = 1250.0 nM 5.9 Antiproliferative activity against human HT1080 cells after 3 days by SRB assay 20361800
A549 IC50 = 15600.0 nM 4.81 Antiproliferative activity against human A549 cells after 3 days by SRB assay 20361800

Literature References

PubMed DOI Target Context # Activities
20361800 10.1021/jm100080z Hepatocyte growth factor receptor 2
20361800 10.1021/jm100080z Cyclin-dependent kinase 2/cyclin E1 2
20361800 10.1021/jm100080z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20361800 10.1021/jm100080z MCF7 1
20361800 10.1021/jm100080z KB 1
20361800 10.1021/jm100080z SNU-638 1
20361800 10.1021/jm100080z K562 1
20361800 10.1021/jm100080z NON-PROTEIN TARGET 1
20361800 10.1021/jm100080z HT-1080 1
20361800 10.1021/jm100080z A549 1
20361800 10.1021/jm100080z Aurora kinase A 1
20361800 10.1021/jm100080z Insulin receptor 1
20361800 10.1021/jm100080z Epidermal growth factor receptor 1
20361800 10.1021/jm100080z Vascular endothelial growth factor receptor 2 1
20361800 10.1021/jm100080z Macrophage-stimulating protein receptor 1
20361800 10.1021/jm100080z High affinity nerve growth factor receptor 1
20361800 10.1021/jm100080z Inhibitor of nuclear factor kappa-B kinase subunit beta 1
20361800 10.1021/jm100080z Unchecked 1
20361800 10.1021/jm100080z Cyclin-dependent kinase 1/cyclin B1 1

Data from ChEMBL 36 via Core Engine