Compound Detail

CHEMBL373598

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL373598
Phase	Preclinical
Structure Type	MOL
InChI Key	YQKSNDNARJQAHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

447.9

MW (Da)

3.35

ALogP

HBA

HBD

138.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H22ClN5O5
MW	447.88
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-0.57

Activity Summary

Ki 32 meas. best 8.33

IC50 1 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.7	8.7	2.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.33	8.315	4.7	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.9	7.9	12.6	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.6	6.6	251.2	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.5	6.485	316.2	2
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.1	6.08	794.3	2
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.1	6.095	794.3	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.0	5.985	1000.0	2
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.0	5.975	1000.0	2
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.0	5.98	1000.0	2
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.9	5.895	1258.9	2
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.7	5.69	1995.3	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.7	5.7	1995.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.31	5.305	4890.0	2
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.25	5.225	5670.0	2
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.2	5.19	6309.6	2
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.1	5.095	7943.3	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	2.0	nM	8.7	Inhibition of recombinant Chk1	17352464
Serine/threonine-protein kinase Chk1	Ki	=	4.7	nM	8.33	Inhibition of recombinant Chk1	17352464
Serine/threonine-protein kinase Chk1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	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	=	340.0	nM	6.47	Inhibition of IKK beta	17352464
Serine/threonine-protein kinase PLK3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	820.0	nM	6.09	Inhibition of Plk3	17352464
MAP kinase-activated protein kinase 2	Ki	=	880.0	nM	6.06	Inhibition of MK2	17352464
RAC-alpha serine/threonine-protein kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	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...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	1070.0	nM	5.97	Inhibition of Akt1	17352464
Serine/threonine-protein kinase pim-1	Ki	=	1100.0	nM	5.96	Inhibition of Pim1	17352464
RAC-beta serine/threonine-protein kinase	Ki	=	1120.0	nM	5.95	Inhibition of Akt2	17352464

Literature References

PubMed	DOI	Target Context	# Activities
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk1	2
17352464	10.1021/jm061247v	Cyclin-dependent kinase 2	1
17352464	10.1021/jm061247v	Death-associated protein kinase 3	1
17352464	10.1021/jm061247v	Epidermal growth factor receptor	1
17352464	10.1021/jm061247v	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
17352464	10.1021/jm061247v	Hepatocyte growth factor receptor	1
17352464	10.1021/jm061247v	Mast/stem cell growth factor receptor Kit	1
17352464	10.1021/jm061247v	Casein kinase I isoform delta	1
17352464	10.1021/jm061247v	Calcium/calmodulin-dependent protein kinase type IV	1
17352464	10.1021/jm061247v	Casein kinase II	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk2	1
17352464	10.1021/jm061247v	Cyclin-dependent kinase 5/CDK5 activator 1	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase MRCK alpha	1
17352464	10.1021/jm061247v	Cyclin-dependent kinase 1	1
17352464	10.1021/jm061247v	Tyrosine-protein kinase Blk	1
17352464	10.1021/jm061247v	Aurora kinase B	1
17352464	10.1021/jm061247v	Aurora kinase A	1
17352464	10.1021/jm061247v	RAC-gamma serine/threonine-protein kinase	1
17352464	10.1021/jm061247v	RAC-beta serine/threonine-protein kinase	1
17352464	10.1021/jm061247v	RAC-alpha serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine