Compound Detail

CHEMBL1990162

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N#Cc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990162
Phase	Preclinical
Structure Type	MOL
InChI Key	BEJCLDKQCNVTQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

419.4

MW (Da)

3.99

ALogP

HBA

HBD

112.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H17N7O
MW	419.45
Aromatic Rings	5
Heavy Atoms	32
NP-Likeness	-1.91

Activity Summary

Ki 24 meas. best 8.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.9	8.9	1.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.8	8.8	1.6	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.5	8.5	3.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.3	8.3	5.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.8	7.8	15.8	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.6	7.6	25.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.4	7.4	39.8	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.2	7.2	63.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.9	6.9	125.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.7	6.7	199.5	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.6	6.6	251.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.4	5.4	3981.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.4	5.4	3981.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	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