Compound Detail

CHEMBL1995740

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COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1995740
Phase	Preclinical
Structure Type	MOL
InChI Key	MDJCUXFFMNEBHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

377.4

MW (Da)

4.29

ALogP

HBA

HBD

113.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H15N3O5
MW	377.36
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.31

Activity Summary

Ki 35 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 1 CHEMBL308	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.6	7.6	25.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.7	6.7	199.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.4	6.4	398.1	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.0	6.0	1000.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.9	5.9	1258.9	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.8	5.8	1584.9	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.6	5.6	2511.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 19 CHEMBL6002	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.3	5.3	5011.9	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.3	5.3	5011.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.2	5.2	6309.6	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.2	5.2	6309.6	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine