Compound Detail

CHEMBL1982874

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Nc1nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc2n1CC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1982874
Phase	Preclinical
Structure Type	MOL
InChI Key	MZIOLOXGGOLJMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

403.5

MW (Da)

5.21

ALogP

HBA

HBD

61.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H18FN5S
MW	403.49
Aromatic Rings	5
Heavy Atoms	29
NP-Likeness	-1.71

Activity Summary

Ki 24 meas. best 7.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.1	7.1	79.4	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.7	6.7	199.5	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.1	6.1	794.3	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.0	6.0	1000.0	1
Epidermal growth factor receptor CHEMBL203	Ki	5.9	5.9	1258.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.9	5.9	1258.9	1
Aurora kinase A CHEMBL4722	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.7	5.7	1995.3	1
Insulin receptor CHEMBL1981	Ki	5.6	5.6	2511.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
LIM domain kinase 1 CHEMBL3836	Ki	5.2	5.2	6309.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.1	5.1	7943.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase D2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine