Compound Detail

CHEMBL504950

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Cc1cc(C)c2c(n1)sc1c(N)ncnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504950
Phase	Preclinical
Structure Type	MOL
InChI Key	JZSWBZHJDCDLHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

230.3

MW (Da)

2.44

ALogP

HBA

HBD

64.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H10N4S
MW	230.30
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-1.72

Activity Summary

Ki 32 meas. best 7.5

IC50 5 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.5	7.5	31.6	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.5	7.5	31.6	1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	Ki	7.4	7.4	40.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	IC50	6.4	6.4	400.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.2	6.2	631.0	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	5.9	5.9	1258.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.8	5.8	1584.9	1
Aurora kinase B CHEMBL2185	Ki	5.7	5.7	1995.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.7	5.7	1995.3	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.6	5.6	2511.9	1
Aurora kinase A CHEMBL4722	Ki	5.6	5.6	2511.9	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.5	5.5	3162.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.5	5.5	3162.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.4	5.4	3981.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.3	5.3	5011.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.1	5.1	7943.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.1	5.1	7943.3	1
Protein kinase C delta type CHEMBL2996	Ki	5.1	5.1	7943.3	1
Unchecked CHEMBL612545	IC50	4.42	4.2667	38300.0	3
Sensor protein kinase WalK CHEMBL4295968	IC50	4.02	4.02	95500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform delta	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	Ki	=	40.0	nM	7.4	Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay	19071019
Rho-associated protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	IC50	=	400.0	nM	6.4	Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay	19071019
Ribosomal protein S6 kinase beta-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit alpha	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
29706527	10.1016/j.bmc.2018.04.047	Unchecked	4
19071019	10.1016/j.bmcl.2008.11.093	Unchecked	3
19071019	10.1016/j.bmcl.2008.11.093	CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	2
19071019	10.1016/j.bmcl.2008.11.093	Caco-2	1
19071019	10.1016/j.bmcl.2008.11.093	No relevant target	1
29706527	10.1016/j.bmc.2018.04.047	Sensor protein kinase WalK	1

Data from ChEMBL 36 via Core Engine