Compound Detail

CHEMBL1972840

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NC(COc1cncc(-c2cc3cnccc3s2)c1)Cc1c[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1972840
Phase	Preclinical
Structure Type	MOL
InChI Key	IPKHSYHXXAIZDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

400.5

MW (Da)

4.79

ALogP

HBA

HBD

76.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H20N4OS
MW	400.51
Aromatic Rings	5
Heavy Atoms	29
NP-Likeness	-0.80

Activity Summary

Ki 44 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.2	7.2	63.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.1	7.1	79.4	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.9	6.9	125.9	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.5	6.5	316.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.4	6.4	398.1	1
Protein kinase C delta type CHEMBL2996	Ki	6.4	6.4	398.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.0	6.0	1000.0	1
Protein kinase C zeta type CHEMBL3438	Ki	6.0	6.0	1000.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.9	5.9	1258.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.8	5.8	1584.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.8	5.8	1584.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.8	5.8	1584.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Aurora kinase B CHEMBL2185	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.7	5.7	1995.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.7	5.7	1995.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.5	5.5	3162.3	1
Protein kinase C gamma type CHEMBL2938	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.3	5.3	5011.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C zeta type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	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