Compound Detail

CHEMBL1965423

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CC(C)Cn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1965423
Phase	Preclinical
Structure Type	MOL
InChI Key	VLEFVPMCVJDTHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

405.5

MW (Da)

5.46

ALogP

HBA

HBD

61.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20FN5S
MW	405.50
Aromatic Rings	5
Heavy Atoms	29
NP-Likeness	-1.72

Activity Summary

Ki 27 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.8	7.8	15.8	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.5	7.5	31.6	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.7	6.7	199.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.5	6.5	316.2	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.4	6.4	398.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.9	5.9	1258.9	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.6	5.6	2511.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.4	5.4	3981.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.4	5.4	3981.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.3	5.3	5011.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase D3	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	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...	-
Serine/threonine-protein kinase pim-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1258.93	nM	5.9	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...	-
Serine/threonine-protein kinase pim-3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	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