Compound Detail

CHEMBL1991674

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OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1991674
Phase	Preclinical
Structure Type	MOL
InChI Key	OUJZYQBEFNDJQN-UHFFFAOYSA-N

Targets

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	-1.02

Activity Summary

Ki 92 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.0	9.0	1.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	8.1	8.1	7.9	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.9	7.9	12.6	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.7	7.7	19.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.7	7.7	19.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.5	7.5	31.6	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	7.5	7.5	31.6	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.5	7.5	31.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.3	7.3	50.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	7.3	7.3	50.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	Ki	7.1	7.1	79.4	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.1	7.1	79.4	1
Protein kinase C theta type CHEMBL3920	Ki	7.0	7.0	100.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.0	7.0	100.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.9	6.9	125.9	1
Protein kinase C delta type CHEMBL2996	Ki	6.9	6.9	125.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.8	6.8	158.5	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.7	6.7	199.5	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.7	6.7	199.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.7	6.7	199.5	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.7	6.7	199.5	1
Protein kinase C gamma type CHEMBL2938	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.6	6.6	251.2	1
Aurora kinase B CHEMBL2185	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.5	6.5	316.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.4	6.4	398.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.4	6.4	398.1	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	6.4	6.4	398.1	1
Protein kinase C iota type CHEMBL2598	Ki	6.4	6.4	398.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	1.0	nM	9.0	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...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 10	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine