Compound Detail

CHEMBL1967544

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CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1967544
Phase	Preclinical
Structure Type	MOL
InChI Key	XMFUGSRATNLPRM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

497.6

MW (Da)

4.67

ALogP

HBA

HBD

92.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H27N5O2S
MW	497.62
Aromatic Rings	5
Heavy Atoms	36
NP-Likeness	-1.03

Activity Summary

Ki 40 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.3	8.3	5.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.6	7.6	25.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.4	7.4	39.8	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.3	7.3	50.1	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.1	7.1	79.4	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.0	7.0	100.0	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.5	6.5	316.2	1
Protein kinase C delta type CHEMBL2996	Ki	6.5	6.5	316.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.3	6.3	501.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.0	6.0	1000.0	1
Protein kinase C gamma type CHEMBL2938	Ki	5.9	5.9	1258.9	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	5.9	5.9	1258.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.9	5.9	1258.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.7	5.7	1995.3	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Aurora kinase B CHEMBL2185	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.1	5.1	7943.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	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	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine