Compound Detail

CHEMBL1975138

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O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1975138
Phase	Preclinical
Structure Type	MOL
InChI Key	HSKVRPZJBMXFDX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

395.5

MW (Da)

3.08

ALogP

HBA

HBD

73.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18FN3O2S
MW	395.46
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.50

Activity Summary

Ki 52 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	7.1	7.1	79.4	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.6	6.6	251.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.6	6.6	251.2	1
SRSF protein kinase 1 CHEMBL4375	Ki	6.4	6.4	398.1	1
Aurora kinase B CHEMBL2185	Ki	6.3	6.3	501.2	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.3	6.3	501.2	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.2	6.2	631.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.1	6.1	794.3	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.0	6.0	1000.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.0	6.0	1000.0	1
Protein kinase C iota type CHEMBL2598	Ki	6.0	6.0	1000.0	1
PAS domain-containing serine/threonine-protein kinase CHEMBL6054	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.9	5.9	1258.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	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
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	5.8	5.8	1584.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.7	5.7	1995.3	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.3	5.3	5011.9	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.3	5.3	5011.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 5	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	251.19	nM	6.6	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...	-
Aurora kinase B	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C iota type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine