Compound Detail

CHEMBL1986666

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O=C(O)c1ccccc1Nc1ncnc(Nc2ccc3cn[nH]c3c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1986666
Phase	Preclinical
Structure Type	MOL
InChI Key	WZISGNDZZPSYRP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

347.3

MW (Da)

2.93

ALogP

HBA

HBD

128.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13N7O2
MW	347.34
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.51

Activity Summary

Ki 27 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.8	7.8	15.8	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.7	7.7	19.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.2	7.2	63.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.9	125.9	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.8	6.8	158.5	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.7	6.7	199.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform alpha CHEMBL2793	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
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.5	5.5	3162.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	199.53	nM	6.7	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...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5/CDK5 activator 1	Ki	=	251.19	nM	6.6	Binding affinity to CDK5/p25 (unknown origin)	37657272
Cyclin-dependent kinase 2	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 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
37657272	10.1016/j.ejmech.2023.115756	Cyclin-dependent kinase 5/CDK5 activator 1	1

Data from ChEMBL 36 via Core Engine