Compound Detail

CHEMBL1986943

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OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1986943
Phase	Preclinical
Structure Type	MOL
InChI Key	FUMCKNCUEAQHCV-UHFFFAOYSA-N

118

Targets

234

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

343.8

MW (Da)

3.39

ALogP

HBA

HBD

86.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18ClN5O
MW	343.82
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-0.92

Activity Summary

Ki 234 meas. best 9.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.8	9.8	0.2	2
Cyclin-dependent kinase 8 CHEMBL5719	Ki	9.1	9.1	0.8	2
Cyclin-dependent kinase 9 CHEMBL3116	Ki	8.9	8.9	1.3	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	8.6	8.6	2.5	2
Misshapen-like kinase 1 CHEMBL5518	Ki	8.5	8.5	3.2	2
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	8.3	8.3	5.0	2
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	8.3	8.3	5.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	8.1	8.1	7.9	2
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	8.1	8.1	7.9	2
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.1	8.1	7.9	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	8.1	8.1	7.9	2
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.0	8.0	10.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.9	7.9	12.6	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.9	7.9	12.6	2
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.8	7.8	15.8	2
Protein kinase C theta type CHEMBL3920	Ki	7.8	7.8	15.8	2
Casein kinase I isoform delta CHEMBL2828	Ki	7.7	7.7	19.9	2
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.7	7.7	19.9	2
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.6	7.6	25.1	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	7.5	7.5	31.6	2
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	7.5	7.5	31.6	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.5	7.5	31.6	2
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.5	7.5	31.6	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.5	7.5	31.6	2
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.4	7.4	39.8	2
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.4	7.4	39.8	2
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.4	7.4	39.8	2
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.4	7.4	39.8	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.4	7.4	39.8	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.3	7.3	50.1	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.3	7.3	50.1	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	7.3	7.3	50.1	2
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.3	7.3	50.1	2
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	2
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.3	7.3	50.1	2
Casein kinase I isoform alpha CHEMBL2793	Ki	7.2	7.2	63.1	2
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	7.2	7.2	63.1	2
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.2	7.2	63.1	2
Protein kinase C delta type CHEMBL2996	Ki	7.2	7.2	63.1	2
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.2	7.2	63.1	2
Death-associated protein kinase 3 CHEMBL2468	Ki	7.1	7.1	79.4	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.1	7.1	79.4	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.1	7.1	79.4	2
NT-3 growth factor receptor CHEMBL5608	Ki	7.1	7.1	79.4	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.0	7.0	100.0	2
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.0	7.0	100.0	2
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	7.0	7.0	100.0	2
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.0	7.0	100.0	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.0	7.0	100.0	2
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.9	6.9	125.9	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	0.1585	nM	9.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	0.1585	nM	9.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	7.943	nM	8.1	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...	-
Rho-associated protein kinase 1	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine