Compound Detail

CHEMBL2004544

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O=S(=O)(O)c1ccc(NCc2ccc3c(c2)OCO3)c2c(O)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2004544
Phase	Preclinical
Structure Type	MOL
InChI Key	BNLPAUPVSCPTDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

373.4

MW (Da)

3.13

ALogP

HBA

HBD

105.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15NO6S
MW	373.39
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.45

Activity Summary

Ki 41 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.6	6.6	251.2	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.4	6.4	398.1	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.4	6.4	398.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.4	6.4	398.1	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.3	6.3	501.2	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.1	6.1	794.3	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.0	6.0	1000.0	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.8	5.8	1584.9	1
Eukaryotic elongation factor 2 kinase CHEMBL5026	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.8	5.8	1584.9	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	5.8	5.8	1584.9	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.7	5.7	1995.3	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	316.23	nM	6.5	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...	-
Aurora kinase B	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 5	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Megakaryocyte-associated tyrosine-protein kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 3	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...	-
Maternal embryonic leucine zipper kinase	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	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