Compound Detail

CHEMBL235157

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL235157
Phase	Preclinical
Structure Type	MOL
InChI Key	NVINUNQBDNEMSY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

334.4

MW (Da)

3.43

ALogP

HBA

HBD

96.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C19H18N4O2
MW	334.38
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-0.35

Activity Summary

IC50 10 meas. best 7.22

Ki 5 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	7.22	7.22	60.0	3
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.8	6.8	158.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.46	5.915	350.0	2
K562 CHEMBL385	IC50	6.32	6.32	480.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.3	6.3	501.2	1
MDA-MB-468 CHEMBL614335	IC50	5.81	5.81	1550.0	1
DU-145 CHEMBL613508	IC50	5.6	5.6	2530.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.5	5.5	3162.3	1
HCT-116 CHEMBL394	IC50	5.44	5.44	3600.0	1
SW-620 CHEMBL612262	IC50	5.41	5.41	3900.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-phosphoinositide-dependent protein kinase 1	IC50	=	60.0	nM	7.22	Inhibition of PDK1	17941624
3-phosphoinositide-dependent protein kinase 1	IC50	=	60.0	nM	7.22	Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells	20074837
3-phosphoinositide-dependent protein kinase 1	IC50	=	60.0	nM	7.22	Inhibition of PDK1 (unknown origin)	23448267
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	350.0	nM	6.46	Growth inhibition of M49-5 cells	17941624
K562	IC50	=	480.0	nM	6.32	Growth inhibition of K562 cells	17941624
Ribosomal protein S6 kinase alpha-3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MDA-MB-468	IC50	=	1550.0	nM	5.81	Growth inhibition of MDA-MB-468 cells	17941624
DU-145	IC50	=	2530.0	nM	5.6	Growth inhibition of DU145 cells	17941624
Vascular endothelial growth factor receptor 1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
HCT-116	IC50	=	3600.0	nM	5.44	Growth inhibition of HCT116 cells	17941624
SW-620	IC50	=	3900.0	nM	5.41	Growth inhibition of SW620 cells	17941624
Death-associated protein kinase 3	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NON-PROTEIN TARGET	IC50	=	4300.0	nM	5.37	Growth inhibition of PC-3mm2 cells	17941624

Literature References

PubMed	DOI	Target Context	# Activities
17941624	10.1021/jm070851i	Unchecked	5
17941624	10.1021/jm070851i	NON-PROTEIN TARGET	2
17941624	10.1021/jm070851i	MAP kinase-activated protein kinase 2	1
23448267	10.1021/jm4000227	3-phosphoinositide-dependent protein kinase 1	1
20074837	10.1016/j.ejmech.2009.12.036	3-phosphoinositide-dependent protein kinase 1	1
17941624	10.1021/jm070851i	MDA-MB-468	1
17941624	10.1021/jm070851i	K562	1
17941624	10.1021/jm070851i	SW-620	1
17941624	10.1021/jm070851i	DU-145	1
17941624	10.1021/jm070851i	HCT-116	1
17941624	10.1021/jm070851i	3-phosphoinositide-dependent protein kinase 1	1
17941624	10.1021/jm070851i	Proto-oncogene tyrosine-protein kinase Src	1
17941624	10.1021/jm070851i	Inhibitor of NF-kappa-B kinase (IKK)	1
17941624	10.1021/jm070851i	Cyclin-dependent kinase 4	1
17941624	10.1021/jm070851i	Ribosomal protein S6 kinase beta-1	1
17941624	10.1021/jm070851i	RAC-alpha serine/threonine-protein kinase	1
17941624	10.1021/jm070851i	Serine/threonine-protein kinase Sgk1	1

Data from ChEMBL 36 via Core Engine