Compound Detail

CHEMBL223367

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N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223367
Phase	Preclinical
Structure Type	MOL
InChI Key	GHPFSYCYZJKVDZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

431.9

MW (Da)

3.51

ALogP

HBA

HBD

129.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H22ClN5O4
MW	431.88
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.51

Activity Summary

Ki 39 meas. best 8.4

EC50 3 meas. best 6.72

IC50 1 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.4	8.385	4.0	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.3	8.3	5.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.1	8.1	7.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.8	6.8	158.5	1
NCI-H1299 CHEMBL612255	EC50	6.72	6.72	190.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.6	6.575	251.2	2
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.6	6.6	251.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.5	6.5	316.2	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.42	6.41	380.0	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.25	6.225	560.0	2
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.13	6.115	740.0	2
HeLa CHEMBL399	EC50	6.07	5.305	860.0	2
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.03	6.015	940.0	2
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.8	5.8	1584.9	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.8	5.8	1570.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.5	5.5	3150.0	2
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.375	3981.1	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.4	5.4	3970.0	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.24	5.22	5760.0	2
SRSF protein kinase 1 CHEMBL4375	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.13	5.115	7350.0	2
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	4.3	nM	8.37	Inhibition of recombinant Chk1	17352464
Serine/threonine-protein kinase Chk1	IC50	=	5.0	nM	8.3	Inhibition of recombinant Chk1	17352464
Ribosomal protein S6 kinase alpha-3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 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	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NCI-H1299	EC50	=	190.0	nM	6.72	Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubic...	17352464
Ribosomal protein S6 kinase beta-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	280.0	nM	6.55	Inhibition of Pim1	17352464
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	380.0	nM	6.42	Inhibition of IKK beta	17352464
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	560.0	nM	6.25	Inhibition of Plk3	17352464
Serine/threonine-protein kinase PLK3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17352464	10.1021/jm061247v	HeLa	3
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk1	2
17352464	10.1021/jm061247v	NCI-H1299	2
17352464	10.1021/jm061247v	Serine/threonine-protein kinase PAK 1	1
17352464	10.1021/jm061247v	Death-associated protein kinase 3	1
17352464	10.1021/jm061247v	Insulin receptor	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase D2	1
17352464	10.1021/jm061247v	High affinity nerve growth factor receptor	1
17352464	10.1021/jm061247v	Proto-oncogene tyrosine-protein kinase Src	1
17352464	10.1021/jm061247v	RAC-beta serine/threonine-protein kinase	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase MRCK alpha	1
17352464	10.1021/jm061247v	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Sgk1	1
17352464	10.1021/jm061247v	Protein kinase C zeta type	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase pim-2	1
17352464	10.1021/jm061247v	Cyclin-dependent kinase 5/CDK5 activator 1	1
17352464	10.1021/jm061247v	Interleukin-1 receptor-associated kinase 4	1
17352464	10.1021/jm061247v	Mitogen-activated protein kinase 12	1
17352464	10.1021/jm061247v	Protein kinase C gamma type	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase pim-1	1

Data from ChEMBL 36 via Core Engine