Compound Detail

CHEMBL1998159

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Cc1n[nH]c2cnc(-c3cncc(OCC(N)Cc4cccc(C(F)(F)F)c4)c3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1998159
Phase	Preclinical
Structure Type	MOL
InChI Key	UMTWTCVTRDYHQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

427.4

MW (Da)

4.30

ALogP

HBA

HBD

89.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20F3N5O
MW	427.43
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.28

Activity Summary

Ki 70 meas. best 8.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	8.9	8.9	1.3	1
Misshapen-like kinase 1 CHEMBL5518	Ki	8.4	8.4	4.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	8.4	8.4	4.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	8.3	8.3	5.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	8.2	8.2	6.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.1	8.1	7.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	8.0	8.0	10.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	8.0	8.0	10.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.9	7.9	12.6	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.9	7.9	12.6	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.8	7.8	15.8	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.8	7.8	15.8	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.8	7.8	15.8	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.6	7.6	25.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.6	7.6	25.1	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.5	7.5	31.6	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.2	7.2	63.1	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.2	7.2	63.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.2	7.2	63.1	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.1	7.1	79.4	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.1	7.1	79.4	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.1	7.1	79.4	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.1	7.1	79.4	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	7.0	7.0	100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	6.9	6.9	125.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.8	6.8	158.5	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.7	6.7	199.5	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.7	6.7	199.5	1
Protein kinase C iota type CHEMBL2598	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.5	6.5	316.2	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.4	6.4	398.1	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.4	6.4	398.1	1
Protein kinase C zeta type CHEMBL3438	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	6.3	6.3	501.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-2	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine