Compound Detail

CHEMBL1997534

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COc1cccc(C(C)NC(=O)c2cc(C)c(-c3ccc4[nH]nc(C)c4c3)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1997534
Phase	Preclinical
Structure Type	MOL
InChI Key	UAQJVFADAYIBGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

405.5

MW (Da)

5.41

ALogP

HBA

HBD

67.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H23N3O2S
MW	405.52
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.55

Activity Summary

Ki 34 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C delta type CHEMBL2996	Ki	8.1	8.1	7.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.8	7.8	15.8	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.7	7.7	19.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.6	7.6	25.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.4	7.4	39.8	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.3	7.3	50.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.2	7.2	63.1	1
Protein kinase C gamma type CHEMBL2938	Ki	6.7	6.7	199.5	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.3	6.3	501.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.9	5.9	1258.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	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
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C delta type	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine