Compound Detail

CHEMBL1998953

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c1ccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1998953
Phase	Preclinical
Structure Type	MOL
InChI Key	PRRYQINUAIQTFJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

278.4

MW (Da)

3.62

ALogP

HBA

HBD

44.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18N4
MW	278.36
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-0.89

Activity Summary

Ki 15 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.7	7.7	19.9	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.5	7.5	31.6	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.2	7.2	63.1	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.9	6.9	125.9	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.5	6.5	316.2	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	Ki	6.2	6.2	631.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	5.7	5.7	1995.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase SIK2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 10	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase kinase 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit alpha	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine