Compound Detail

CHEMBL583144

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O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL583144
Phase	Preclinical
Structure Type	MOL
InChI Key	DJUSDFVEBBYFFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

271.1

MW (Da)

3.44

ALogP

HBA

HBD

45.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H4Cl2N2OS
MW	271.13
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-1.07

Activity Summary

Ki 68 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	7.96	7.93	11.0	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.05	7.025	89.6	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.0	7.0	100.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.9	6.895	125.9	2
Casein kinase II subunit alpha CHEMBL3629	Ki	6.9	6.9	125.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.8	6.795	158.5	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.5	6.475	316.2	2
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	6.5	6.5	316.1	2
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.3	6.3	501.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.23	6.215	584.7	2
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.2	6.2	631.0	2
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.14	6.12	728.5	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.11	6.105	773.4	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.095	794.3	2
NT-3 growth factor receptor CHEMBL5608	Ki	6.1	6.09	794.3	2
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.0	6.0	990.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.0	6.0	1000.0	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.0	6.0	1000.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.0	6.0	1000.0	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	5.9	5.9	1258.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	5.9	5.9	1258.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.9	5.9	1258.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.9	5.9	1258.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.9	5.9	1258.9	1
Aurora kinase A CHEMBL4722	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	5.8	5.8	1584.9	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.8	5.8	1584.9	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.7	5.7	1995.3	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.5	5.5	3162.3	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.4	5.4	3981.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.4	5.4	3981.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.3	5.3	5011.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-3	Ki	=	11.0	nM	7.96	Inhibition of human PIM3 by scintillation counting	19842661
Serine/threonine-protein kinase pim-3	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	89.6	nM	7.05	Inhibition of CLK4 by HTRF assay	19842661
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	100.0	nM	7.0	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...	-
Casein kinase II subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	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...	-
Serine/threonine-protein kinase pim-1	Ki	=	130.1	nM	6.89	Inhibition of human PIM1 by scintillation counting	19842661
Serine/threonine-protein kinase pim-2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	164.2	nM	6.79	Inhibition of human PIM2 by scintillation counting	19842661
Homeodomain-interacting protein kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	316.1	nM	6.5	Inhibition of PBK by HTRF assay	19842661
Tyrosine-protein kinase SYK	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	351.4	nM	6.45	Inhibition of SYK by HTRF assay	19842661
Serine/threonine-protein kinase 17A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	584.7	nM	6.23	Inhibition of PRKX by HTRF assay	19842661
Tyrosine-protein kinase BTK	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19842661	10.1021/jm900943h	Unchecked	2
19842661	10.1021/jm900943h	Interleukin-1 receptor-associated kinase 4	1
19842661	10.1021/jm900943h	NT-3 growth factor receptor	1
19842661	10.1021/jm900943h	Proto-oncogene tyrosine-protein kinase Src	1
19842661	10.1021/jm900943h	Tyrosine-protein kinase SYK	1
19842661	10.1021/jm900943h	cAMP-dependent protein kinase catalytic subunit PRKX	1
19842661	10.1021/jm900943h	Lymphokine-activated killer T-cell-originated protein kinase	1
19842661	10.1021/jm900943h	Ribosomal protein S6 kinase beta-1	1
19842661	10.1021/jm900943h	Mitogen-activated protein kinase kinase kinase kinase 4	1
19842661	10.1021/jm900943h	Ribosomal protein S6 kinase alpha-5	1
19842661	10.1021/jm900943h	Serine/threonine-protein kinase pim-1	1
19842661	10.1021/jm900943h	Insulin-like growth factor 1 receptor	1
19842661	10.1021/jm900943h	Dual specificity protein kinase CLK4	1
19842661	10.1021/jm900943h	Cyclin-dependent kinase 2	1
19842661	10.1021/jm900943h	Tyrosine-protein kinase BTK	1
19842661	10.1021/jm900943h	Serine/threonine-protein kinase pim-3	1
19842661	10.1021/jm900943h	Serine/threonine-protein kinase pim-2	1

Data from ChEMBL 36 via Core Engine