Compound Detail

CHEMBL1990635

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CC1CCCN1CCc1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990635
Phase	Preclinical
Structure Type	MOL
InChI Key	MHHTXOIOMYDUOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

388.4

MW (Da)

5.76

ALogP

HBA

HBD

28.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23F3N2O
MW	388.43
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.95

Activity Summary

Ki 28 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C iota type CHEMBL2598	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.0	6.0	1000.0	1
Protein kinase C delta type CHEMBL2996	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.0	6.0	1000.0	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.7	5.7	1995.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.6	5.6	2511.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.5	5.5	3162.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
Protein kinase C gamma type CHEMBL2938	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.3	5.3	5011.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	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
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.1	5.1	7943.3	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.1	5.1	7943.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.1	5.1	7943.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C delta type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C iota type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	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	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit beta	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine