Compound Detail

CHEMBL1973013

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Cc1cnc(Nc2nc(NC(C)C)ncc2Br)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1973013
Phase	Preclinical
Structure Type	MOL
InChI Key	QCOULMVHIHJKFY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

328.2

MW (Da)

3.57

ALogP

HBA

HBD

62.7

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H14BrN5S
MW	328.24
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-1.73

Activity Summary

Ki 39 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.7	6.7	199.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.7	6.7	199.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.4	6.4	398.1	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.3	6.3	501.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.3	6.3	501.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.2	6.2	631.0	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.1	6.1	794.3	1
Aurora kinase A CHEMBL4722	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.9	5.9	1258.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	5.9	5.9	1258.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.8	5.8	1584.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.8	1584.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.8	5.8	1584.9	1
Aurora kinase B CHEMBL2185	Ki	5.8	5.8	1584.9	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	5.8	5.8	1584.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.7	5.7	1995.3	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.7	5.7	1995.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.6	5.6	2511.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.5	3162.3	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	5.4	5.4	3981.1	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	5.4	5.4	3981.1	1
Activin receptor type-1 CHEMBL5903	Ki	5.4	5.4	3981.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1D	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine