Compound Detail

CHEMBL592030

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NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL592030
Phase	Preclinical
Structure Type	MOL
InChI Key	LRZYYIZFBXFSJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

439.6

MW (Da)

4.79

ALogP

HBA

HBD

111.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H21N7S
MW	439.55
Aromatic Rings	6
Heavy Atoms	32
NP-Likeness	-1.13

Activity Summary

Ki 88 meas. best 8.8

IC50 2 meas. best 7.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	8.8	8.8	1.6	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	8.5	8.5	3.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.5	8.5	3.2	1
Protein kinase C iota type CHEMBL2598	Ki	8.5	8.5	3.2	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	8.2	8.2	6.3	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	8.1	8.1	7.9	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.9	7.9	12.6	1
Protein kinase C zeta type CHEMBL3438	Ki	7.7	7.7	19.9	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.7	7.7	19.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.6	7.6	25.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.5	7.5	31.6	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	7.46	7.46	35.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.4	7.4	39.8	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.3	7.3	50.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	7.1	7.1	79.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.07	7.07	86.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.0	7.0	100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.0	7.0	100.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.0	7.0	100.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.9	6.9	125.9	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.9	6.9	125.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.9	6.9	125.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.8	6.8	158.5	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.8	6.8	158.5	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.7	6.7	199.5	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.7	6.7	199.5	1
Protein kinase C gamma type CHEMBL2938	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.7	6.7	199.5	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.6	6.6	251.2	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.6	6.6	251.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.6	6.6	251.2	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	6.6	6.6	251.2	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.6	6.6	251.2	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4200.0	ng.hr.mL-1	Rattus norvegicus
CL	28.33	mL.min-1.kg-1	Rattus norvegicus
T1/2	5.5	hr	Rattus norvegicus
Vd	4.0	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-phosphoinositide-dependent protein kinase 1	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C iota type	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 4	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C zeta type	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	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...	-
Cyclin-dependent kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	IC50	=	35.0	nM	7.46	Inhibition of MK2	19926477
Serine/threonine-protein kinase 17A	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	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19926477	10.1016/j.bmcl.2009.10.103	Rattus norvegicus	4
19926477	10.1016/j.bmcl.2009.10.103	MAP kinase-activated protein kinase 2	1
19926477	10.1016/j.bmcl.2009.10.103	NON-PROTEIN TARGET	1
19926477	10.1016/j.bmcl.2009.10.103	ADMET	1

Data from ChEMBL 36 via Core Engine