Compound Detail

CHEMBL249282

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N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249282
Phase	Preclinical
Structure Type	MOL
InChI Key	SRROIPFGGDHJCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

387.4

MW (Da)

2.63

ALogP

HBA

HBD

87.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H21N5O2
MW	387.44
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.34

Activity Summary

Ki 14 meas. best 8.2

IC50 1 meas. best 8.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.23	8.23	5.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.2	8.2	6.3	1
Aurora kinase B CHEMBL2185	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.8	6.8	158.5	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.4	6.4	398.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.8	5.8	1584.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.5	5.5	3162.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.2	5.2	6309.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	5700.0	ng.hr.mL-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	5.9	nM	8.23	Inhibition of recombinant CHK1	17768051
Serine/threonine-protein kinase Chk1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	1000.0	nM	6.0	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...	-
Ribosomal protein S6 kinase beta-1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17768051	10.1016/j.bmcl.2007.07.069	Serine/threonine-protein kinase Chk1	1
17768051	10.1016/j.bmcl.2007.07.069	HeLa	1
17768051	10.1016/j.bmcl.2007.07.069	No relevant target	1
17768051	10.1016/j.bmcl.2007.07.069	Mus musculus	1

Data from ChEMBL 36 via Core Engine