Compound Detail

CHEMBL2000685

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CC(=NNC(=N)N)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c3)c2)cc(C(C)=NNC(=N)N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000685
Phase	Preclinical
Structure Type	MOL
InChI Key	NKGLJTITEFZKAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

708.8

MW (Da)

1.02

ALogP

HBA

HBD

355.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H40N18O2
MW	708.80
Aromatic Rings	3
Heavy Atoms	52
NP-Likeness	-0.60

Activity Summary

Ki 45 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Death-associated protein kinase 3 CHEMBL2468	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.0	7.0	100.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.8	6.8	158.5	1
MAP kinase-activated protein kinase 3 CHEMBL4670	Ki	6.8	6.8	158.5	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.8	6.8	158.5	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	6.8	6.8	158.5	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.8	6.8	158.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.7	6.7	199.5	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.7	6.7	199.5	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.7	6.7	199.5	1
Aurora kinase B CHEMBL2185	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.5	6.5	316.2	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.3	6.3	501.2	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.3	6.3	501.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.3	6.3	501.2	1
Protein kinase C delta type CHEMBL2996	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.9	5.9	1258.9	1
Aurora kinase A CHEMBL4722	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.5	5.5	3162.3	1
Protein kinase C zeta type CHEMBL3438	Ki	5.5	5.5	3162.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Death-associated protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine