Compound Detail

CHEMBL413779

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL413779
Phase	Preclinical
Structure Type	MOL
InChI Key	BQPLWJRDSDNGNE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

433.9

MW (Da)

2.96

ALogP

HBA

HBD

138.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20ClN5O5
MW	433.85
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.65

Activity Summary

Ki 23 meas. best 8.3

EC50 2 meas. best 6.16

IC50 1 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.3	8.3	5.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.22	8.22	6.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.1	8.1	7.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.3	7.3	50.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.9	6.9	125.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.7	6.7	199.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.5	6.5	316.2	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.3	6.3	501.2	1
Aurora kinase A CHEMBL4722	Ki	6.3	6.3	501.2	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.3	6.3	501.2	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.2	6.2	631.0	1
NCI-H1299 CHEMBL612255	EC50	6.16	6.16	700.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.1	6.1	794.3	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.7	5.7	1995.3	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.7	5.7	1995.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.6	5.6	2511.9	1
HeLa CHEMBL399	EC50	5.52	5.52	3010.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	IC50	=	6.0	nM	8.22	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	=	25.12	nM	7.6	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...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-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	=	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	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NCI-H1299	EC50	=	700.0	nM	6.16	Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubic...	17352464
Serine/threonine-protein kinase PLK3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	794.33	nM	6.1	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 MARK2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	1995.26	nM	5.7	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	NCI-H1299	2
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine