Compound Detail

CHEMBL1088704

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N/O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1088704
Phase	Preclinical
Structure Type	MOL
InChI Key	MDIDMHALYFMVFV-BRNLPKLHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.3

MW (Da)

2.27

ALogP

HBA

HBD

137.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.72	8.72	1.9	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.89	7.89	13.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.36	6.36	440.0	1
HT-1080 CHEMBL614580	IC50	6.35	6.35	450.0	1
K562 CHEMBL385	IC50	6.04	6.04	910.0	1
Aurora kinase A CHEMBL4722	IC50	6.0	6.0	1000.0	1
SNU-638 CHEMBL614935	IC50	5.99	5.99	1030.0	1
MCF7 CHEMBL387	IC50	5.92	5.92	1210.0	1
KB CHEMBL398	IC50	5.88	5.88	1330.0	1
A549 CHEMBL392	IC50	5.48	5.48	3330.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.4	5.4	4000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin E1	IC50	=	1.91	nM	8.72	Inhibition of CDK2/cyclin E	20361800
Cyclin-dependent kinase 1/cyclin B1	IC50	=	13.0	nM	7.89	Inhibition of CDK1/cyclin B after 40 mins by liquid scintillation counting	20361800
NON-PROTEIN TARGET	IC50	=	440.0	nM	6.36	Antiproliferative activity against human HT116 cells after 3 days by SRB assay	20361800
HT-1080	IC50	=	450.0	nM	6.35	Antiproliferative activity against human HT1080 cells after 3 days by SRB assay	20361800
K562	IC50	=	910.0	nM	6.04	Antiproliferative activity against human K562 cells after 3 days by SRB assay	20361800
Aurora kinase A	IC50	=	1000.0	nM	6.0	Inhibition of recombinant auroraA preincubated for 15 mins by HTRF assay	20361800
SNU-638	IC50	=	1030.0	nM	5.99	Antiproliferative activity against human SNU638 cells after 3 days by SRB assay	20361800
MCF7	IC50	=	1210.0	nM	5.92	Antiproliferative activity against human MCF7 cells after 3 days by SRB assay	20361800
KB	IC50	=	1330.0	nM	5.88	Antiproliferative activity against human KB cells after 3 days by SRB assay	20361800
A549	IC50	=	3330.0	nM	5.48	Antiproliferative activity against human A549 cells after 3 days by SRB assay	20361800
High affinity nerve growth factor receptor	IC50	=	4000.0	nM	5.4	Inhibition of recombinant TrKa preincubated for 15 mins by HTRF assay	20361800
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	10000.0	nM	5.0	Inhibition of recombinant IKK-beta preincubated for 15 mins by HTRF assay	20361800

PubMed	DOI	Target Context	# Activities
20361800	10.1021/jm100080z	Molecular identity unknown	8
20361800	10.1021/jm100080z	NON-PROTEIN TARGET	5
20361800	10.1021/jm100080z	No relevant target	4
20361800	10.1021/jm100080z	Cyclin-dependent kinase 2/cyclin E1	2
20361800	10.1021/jm100080z	Cyclin-dependent kinase 1/cyclin B1	2
20361800	10.1021/jm100080z	High affinity nerve growth factor receptor	2
20361800	10.1021/jm100080z	Aurora kinase A	1
20361800	10.1021/jm100080z	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
20361800	10.1021/jm100080z	Rattus norvegicus	1
20361800	10.1021/jm100080z	A549	1
20361800	10.1021/jm100080z	HT-1080	1
20361800	10.1021/jm100080z	K562	1
20361800	10.1021/jm100080z	SNU-638	1
20361800	10.1021/jm100080z	KB	1
20361800	10.1021/jm100080z	MCF7	1

Data from ChEMBL 36 via Core Engine